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:558
Name:Pebulate
Description:
Labels:training, Organic_sulfides
CAS:1114-71-2
InChi Code:InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3

Properties

logKoc: Logarithm of soil sorption coefficient i

ValueSource or prediction
2.8

experimental value

3.12

Eq1: Linear correlation with logP (Training set)

3.01

Eq2: Non-linear regression model (Training set)

3.01

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

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