Publicação
Physico-chemical property prediction and environmental fate modelling of N-acylchalcogenourea derivatives
| Resumo: | (Subcooled) vapour pressures, aqueous solubilities, Henry constants, log KOW and log KOC partition constants have been estimated for a set of N-acyl-chalcogenourea derivatives using several prediction methods (COSMO-RS in its COSMOtherm implementation, SPARC as well as EPA’s EPIsuite). The data are discussed in terms of substituent effects: how do subtle changes in the chemical composition influence basic physico-chemical properties and hence, the environmental fate of the title compounds? |
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| Autores principais: | Schröder, Bernd |
| Outros Autores: | Martins, Mónia A.R.; Pinho, Simão; Coutinho, João A.P. |
| Assunto: | Environmental fate COSMO SPARC Properties |
| Ano: | 2013 |
| País: | Portugal |
| Tipo de documento: | documento de conferência |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Universidade Politécnica de Bragança |
| Idioma: | inglês |
| Origem: | Biblioteca Digital da UPB |
| Resumo: | (Subcooled) vapour pressures, aqueous solubilities, Henry constants, log KOW and log KOC partition constants have been estimated for a set of N-acyl-chalcogenourea derivatives using several prediction methods (COSMO-RS in its COSMOtherm implementation, SPARC as well as EPA’s EPIsuite). The data are discussed in terms of substituent effects: how do subtle changes in the chemical composition influence basic physico-chemical properties and hence, the environmental fate of the title compounds? |
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