Theoretical calculation of partition coefficients of dimethoxypyrimidinylsalicylic acids |
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Authors: | Eduardo J Delgado |
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Institution: | 1. Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Casilla 160-C, Universidad de Concepción, Concepción, Chile
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Abstract: | 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. |
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Keywords: | |
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