Publicação
Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K
| Resumo: | N-(diethylaminothiocarbonyl)benzimido derivatives are polar multifunctional substances. A set of these compounds was synthesised by successive substitution on the enamine side, resulting in similar substances with different polarities, providing a set of model compounds with respect to the study of substituent effects on physico-chemical properties. Experimental aqueous solubility data, at T = 298.15 K, of N-(diethylaminothiocarbonyl)benzamidine, PhCNH2NCSNEt2 (1),N-(diethylaminothiocarbonyl)-N'-phenylbenzamidine, PhCNHPhNCSNEt2 (2), N-(diethylaminothiocarbonyl)-N'-monoethylbenzamidine, PhCNHEtNCSNEt2 (3), N-(diethylaminothiocarbonyl)-N',N'-diethylbenzamidine, PhCNEt2NCSNEt2 (4), and N-(diethylaminothiocarbonyl)benzimido ethylester, PhCOEtNCSNEt2 (5) were measured at T = 298.15 K. The obtained data are supplemented by COSMO-RS aqueous solubility predictions as well as other environmentally important partition coefficients. This information is shown in a two-dimensional chemical space diagram, providing indications about the compartment into which the bulk of the compounds is likely to concentrate. The expected quality of COSMO-RS predictions for this type of screening exercise is illustrated on a set of pesticides with established thermophysical property data. |
|---|---|
| Autores principais: | Schröder, Bernd |
| Outros Autores: | Martins, Mónia A.R.; Coutinho, João A.P.; Pinho, Simão |
| Assunto: | N-(diethylaminothiocarbonyl)benzimido derivatives Aqueous solubility COSMO-RS Chemical space diagram |
| Ano: | 2016 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso restrito |
| Instituição associada: | Instituto Politécnico de Bragança |
| Idioma: | inglês |
| Origem: | Biblioteca Digital do IPB |
| _version_ | 1867173342792908800 |
|---|---|
| author | Schröder, Bernd |
| author2 | Martins, Mónia A.R. Coutinho, João A.P. Pinho, Simão |
| author2_role | author author author |
| author_facet | Schröder, Bernd Martins, Mónia A.R. Coutinho, João A.P. Pinho, Simão |
| author_role | author |
| contributor_name_str_mv | Biblioteca Digital do IPB |
| country_str | PT |
| creators_json_txt | [{\"Person.name\":\"Schröder, Bernd\"},{\"Person.name\":\"Martins, Mónia A.R.\"},{\"Person.name\":\"Coutinho, João A.P.\"},{\"Person.name\":\"Pinho, Simão\",\"Person.identifier.orcid\":\"0000-0002-9211-857X\"}] |
| datacite.contributors.contributor.contributorName.fl_str_mv | Biblioteca Digital do IPB |
| datacite.creators.creator.creatorName.fl_str_mv | Schröder, Bernd Martins, Mónia A.R. Coutinho, João A.P. Pinho, Simão |
| datacite.date.Accepted.fl_str_mv | 2016-01-01T00:00:00Z |
| datacite.date.available.fl_str_mv | 2016-10-12T14:58:39Z |
| datacite.date.embargoed.fl_str_mv | 2016-10-12T14:58:39Z |
| datacite.rights.fl_str_mv | http://purl.org/coar/access_right/c_16ec |
| datacite.subjects.subject.fl_str_mv | N-(diethylaminothiocarbonyl)benzimido derivatives Aqueous solubility COSMO-RS Chemical space diagram |
| datacite.titles.title.fl_str_mv | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K |
| dc.contributor.none.fl_str_mv | Biblioteca Digital do IPB |
| dc.creator.none.fl_str_mv | Schröder, Bernd Martins, Mónia A.R. Coutinho, João A.P. Pinho, Simão |
| dc.date.Accepted.fl_str_mv | 2016-01-01T00:00:00Z |
| dc.date.available.fl_str_mv | 2016-10-12T14:58:39Z |
| dc.date.embargoed.fl_str_mv | 2016-10-12T14:58:39Z |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | http://hdl.handle.net/10198/13403 |
| dc.language.none.fl_str_mv | eng |
| dc.rights.cclincense.fl_str_mv | http://creativecommons.org/licenses/by/4.0/ |
| dc.rights.none.fl_str_mv | http://purl.org/coar/access_right/c_16ec |
| dc.subject.none.fl_str_mv | N-(diethylaminothiocarbonyl)benzimido derivatives Aqueous solubility COSMO-RS Chemical space diagram |
| dc.title.fl_str_mv | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K |
| dc.type.none.fl_str_mv | http://purl.org/coar/resource_type/c_6501 |
| description | N-(diethylaminothiocarbonyl)benzimido derivatives are polar multifunctional substances. A set of these compounds was synthesised by successive substitution on the enamine side, resulting in similar substances with different polarities, providing a set of model compounds with respect to the study of substituent effects on physico-chemical properties. Experimental aqueous solubility data, at T = 298.15 K, of N-(diethylaminothiocarbonyl)benzamidine, PhCNH2NCSNEt2 (1),N-(diethylaminothiocarbonyl)-N'-phenylbenzamidine, PhCNHPhNCSNEt2 (2), N-(diethylaminothiocarbonyl)-N'-monoethylbenzamidine, PhCNHEtNCSNEt2 (3), N-(diethylaminothiocarbonyl)-N',N'-diethylbenzamidine, PhCNEt2NCSNEt2 (4), and N-(diethylaminothiocarbonyl)benzimido ethylester, PhCOEtNCSNEt2 (5) were measured at T = 298.15 K. The obtained data are supplemented by COSMO-RS aqueous solubility predictions as well as other environmentally important partition coefficients. This information is shown in a two-dimensional chemical space diagram, providing indications about the compartment into which the bulk of the compounds is likely to concentrate. The expected quality of COSMO-RS predictions for this type of screening exercise is illustrated on a set of pesticides with established thermophysical property data. |
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| format | article |
| fulltext.url.fl_str_mv | https://bibliotecadigital.ipb.pt/bitstreams/1cba7d3a-2c93-417b-98d9-f0eb455a3cc8/download |
| funding.funder.alternateName_str_mv | FCT FCT |
| funding.funder.identifier_str_mv | http://doi.org/10.13039/501100001871 http://doi.org/10.13039/501100001871 |
| funding.funder.name_str_mv | Fundação para a Ciência e a Tecnologia Fundação para a Ciência e a Tecnologia |
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| identifier.url.fl_str_mv | http://hdl.handle.net/10198/13403 |
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| institution | Instituto Politécnico de Bragança |
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| language | eng |
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| organization_str_mv | urn:organizationAcronym:ipb |
| person_str_mv | Schröder, Bernd Martins, Mónia A.R. Coutinho, João A.P. Pinho, Simão Pinho, Simão https://www.ciencia-id.pt/481D-73AD-8D0F 481D-73AD-8D0F http://orcid.org/0000-0002-9211-857X 0000-0002-9211-857X |
| publishDate | 2016 |
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| spelling | engpt_PTN-(diethylaminothiocarbonyl)benzimido derivatives are polar multifunctional substances. A set of these compounds was synthesised by successive substitution on the enamine side, resulting in similar substances with different polarities, providing a set of model compounds with respect to the study of substituent effects on physico-chemical properties. Experimental aqueous solubility data, at T = 298.15 K, of N-(diethylaminothiocarbonyl)benzamidine, PhCNH2NCSNEt2 (1),N-(diethylaminothiocarbonyl)-N'-phenylbenzamidine, PhCNHPhNCSNEt2 (2), N-(diethylaminothiocarbonyl)-N'-monoethylbenzamidine, PhCNHEtNCSNEt2 (3), N-(diethylaminothiocarbonyl)-N',N'-diethylbenzamidine, PhCNEt2NCSNEt2 (4), and N-(diethylaminothiocarbonyl)benzimido ethylester, PhCOEtNCSNEt2 (5) were measured at T = 298.15 K. The obtained data are supplemented by COSMO-RS aqueous solubility predictions as well as other environmentally important partition coefficients. This information is shown in a two-dimensional chemical space diagram, providing indications about the compartment into which the bulk of the compounds is likely to concentrate. The expected quality of COSMO-RS predictions for this type of screening exercise is illustrated on a set of pesticides with established thermophysical property data.application/pdfpt_PTAqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 KSchröder, BerndMartins, Mónia A.R.Coutinho, João A.P.PersonalPinho, SimãoDSpacehttp://dspace.org/items/8ef7789a-34f3-4915-a666-4efe26272a30DSpacehttp://dspace.org/items/8ef7789a-34f3-4915-a666-4efe26272a30PinhoSimãoCiência IDhttps://www.ciencia-id.pt481D-73AD-8D0FORCIDhttp://orcid.org0000-0002-9211-857XResearcher IDhttps://www.researcherid.comD-4148-2013Scopus Author IDhttps://www.scopus.com7003570175HostingInstitutionOrganizationalBiblioteca Digital do IPBe-mailmailto:dspace@ipb.ptdspace@ipb.ptISSNIsPartOf0045-6535DOIIsPartOf10.1016/j.chemosphere.2016.06.0422016-10-12T14:58:39Z20162016-01-01T00:00:00ZHandlehttp://hdl.handle.net/10198/13403http://purl.org/coar/access_right/c_16ecrestricted accessN-(diethylaminothiocarbonyl)benzimido derivativesAqueous solubilityCOSMO-RSChemical space diagram1105740 bytesFundação para a Ciência e a TecnologiaVAPOR-LIQUID EQUILIBRIA AND NON-IDEALITY OF BIODEGRADABLE IONIC LIQUIDSCrossref Funder IDhttp://doi.org/10.13039/501100001871Fundação para a Ciência e a TecnologiaPARÂMETROS QUÍMICO-FÍSICOS DE TERPENOS E TERPENOIDES PARA APLICAÇÃO EM ESTUDOS DE IMPACTO AMBIENTALCrossref Funder IDhttp://doi.org/10.13039/501100001871literaturehttp://purl.org/coar/resource_type/c_6501journal article2016http://creativecommons.org/licenses/by/4.0/http://purl.org/coar/access_right/c_16ecapplication/pdffulltexthttps://bibliotecadigital.ipb.pt/bitstreams/1cba7d3a-2c93-417b-98d9-f0eb455a3cc8/downloadChemosphere1604553 |
| spellingShingle | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K Schröder, Bernd N-(diethylaminothiocarbonyl)benzimido derivatives Aqueous solubility COSMO-RS Chemical space diagram |
| status | SINGLETON |
| subject.fl_str_mv | N-(diethylaminothiocarbonyl)benzimido derivatives Aqueous solubility COSMO-RS Chemical space diagram |
| title | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K |
| title_full | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K |
| title_fullStr | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K |
| title_full_unstemmed | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K |
| title_short | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K |
| title_sort | Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K |
| topic | N-(diethylaminothiocarbonyl)benzimido derivatives Aqueous solubility COSMO-RS Chemical space diagram |
| topic_facet | N-(diethylaminothiocarbonyl)benzimido derivatives Aqueous solubility COSMO-RS Chemical space diagram |
| url | http://hdl.handle.net/10198/13403 |
| visible | 1 |