Solvation descriptors for N-nitrosodialkylamines; calculation of some of their properties of environmental significance

Abstract

Literature data on various physicochemical properties of N-nitrosodialkylamines have been analyzed using our general solvation equations, to yield properties or descriptors for these compounds, viz. S the dipolarity/polarizability, A hydrogen bond acidity, B the hydrogen-bond basicity, and L the logarithm of the gas–hexadecane partition coefficient. Descriptors for 35 nitrosocompounds have been evaluated. From these descriptors, various important properties of environmental interest have been estimated, including the gas–water and water–octanol partition coefficients, and solubilities in water.