10967/188 - QDB Compounds

QsarDB Repository

Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

Compound

ID:399
Name:Diclofop-methyl
Description:
Labels:
CAS:51338-27-3
InChi Code:InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
4.8

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.82

experimental value

-5.15

Eq.1: General solubility equation (Test set to verify GSE)

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