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:277
Name:Desmedipham
Description:
Labels:
CAS:13684-56-5
InChi Code:InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.39

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.63

experimental value

-3.85

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

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