Physico-chemical property prediction and environmental fate modelling of N-acylchalcogenourea derivatives Conference Paper uri icon


  • (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?

publication date

  • January 1, 2013