Strategic Project - LA 11 - 2011-2012

Financiador

Organização

Publicações

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

Publication . Schröder, Bernd; Martins, Mónia A.R.; Pinho, Simão; Coutinho, João A.P.

(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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Entidade financiadora

Fundação para a Ciência e a Tecnologia

Programa de financiamento

6820 - DCRRNI ID

Número da atribuição

PEst-C/CTM/LA0011/2011