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:222
Name:Fluorodifen
Description:
Labels:
CAS:15457-05-3
InChi Code:InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.65

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-5.22

experimental value

-4.89

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

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