10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:987
Name:O,O-diethyl ({[(R)-2-methylpropane-2-sulfinyl]methyl}sulfanyl)phosphonothioate
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Terbufos sulfoxide
Labels:
CAS:10548-10-4
InChi Code:InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3/t16-/m0/s1

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

ValueSource or prediction
2.18

experimental value

2.7098

Tab2.Model_2: logKoc (Training set)