Physico-chemical property prediction and environmental fate modelling of N-acyl...

• Author(s): Schröder, B. ; Martins, M.A.R. ; Pinho, Simão ; Coutinho, J.A.P.
• Date: 2013
• Persistent ID: http://hdl.handle.net/10198/10493
• Origin: Biblioteca Digital do IPB
• Subject(s): Environmental fate; COSMO; SPARC; Properties
• Document Type: Conference Object
• Language: English

Description

(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?