Theoretical calculation of partition coefficients of dimethoxypyrimidinylsalicylic acids
Despite their importance as herbicides, dimethoxypyrimidinylsalicylic acids has been poorly characterized from a physical-chemical point of view. This lack of information has prevented the assessment of their impact in the environment once they are released. In this study, environmentally important properties (free energy of solvation, Henry's law constant, octanol/air, and octanol/water partition coefficients) of 39 dimethoxypyrimidinylsalicylic derived compounds are calculated by density functional theory (DFT) methods at B3LYP/6-31G(d,p) level of theory using the Poisson-Boltzmann solvation model. These properties have not been reported previously for this family of compounds, neither experimentally or theoretically.
calculation herbicides dft environmental partitioning thermodynamics