10967/159 - QDB Compounds

QsarDB Repository

Wen, Y.; Su, L. M.; Qin, W. C.; Fu, L.; He, J.; Zhao, Y. H. Linear and non-linear relationships between soil sorption and hydrophobicity: Model, validation and influencing factors. Chemosphere 2012, 86, 634–640.

Compound

ID:472
Name:Atratone
Description:
Labels:training, Symtriazines
CAS:1610-17-9
InChi Code:InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

Properties

logKoc: Logarithm of soil sorption coefficient i

ValueSource or prediction
2.64

experimental value

2.36

Eq1: Linear correlation with logP (Training set)

2.29

Eq2: Non-linear regression model (Training set)

2.29

Eq3: Non-linear regression model with correction factors (Training set)

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