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:736
Name:Metolcarb
Description:
Labels:
CAS:1129-41-5
InChi Code:InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.7

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-1.8

experimental value

-1.71

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

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