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:436
Name:Triadimefon
Description:
Labels:
CAS:43121-43-3
InChi Code:InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.77

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.61

experimental value

-3.51

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

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