Physico-chemical property prediction and environmental fate modelling of N-acylchalcogenourea derivatives
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abstract
(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?
