10967/135 - QDB Compounds

QsarDB Repository

Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

ID:615
Name:Pentyl-N-phenylcarbamate
Description:
Labels:Training
CAS:63075-06-9
InChi Code:InChI=1/C12H17NO2/c1-2-3-7-10-15-12(14)13-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,13,14)/f/h13H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.6

experimental value

2.31

Eq1: Best externally predictive model (Training set)

2.35

Eq2: Full model, including all data (Training set)

3.17

Tab2-9: Correlation with logKow (Training set)

3.04

Tab2-10: Correlation with logSw (Training set)

3.12

Tab2-11: logKow and aromaticity (Training set)

3.01

Tab2-12: logSw and aromaticity (Training set)