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:1082
Name:(Z)-[1-(methylsulfanyl)ethylidene]amino N-methyl-N-{[(3E)-3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl]sulfanyl}carbamate
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Thiodicarb
Labels:
CAS:59669-26-0
InChi Code:InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8+

Properties

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

ValueSource or prediction
2.49

experimental value

2.9858

Tab2.Model_2: logKoc (Training set)