Computer-assisted prediction of the degradation of chemicals: hydrolysis of amides and benzoylphenylureas

Abstract

Experimental kinetic data have been generalized to allow the quantitative prediction of the hydrolysis of amides and ureas under acid and base catalysis with the EROS 6 computer program. The two different reaction pathways have been compared revealing that base-catalysed hydrolysis at pH 7.0 is about 1000 times faster than acid-catalysed hydrolysis. The equations for calculating kinetic data have been applied to several benzoylphenylureas including important agrochemicals to predict half-lives and the amounts of products of the various hydrolysis pathways.