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:609
Name:2,3,5,6-tetrachloro-7,7-bis(chloromethyl)-1-(dichloromethyl)bicyclo[2.2.1]heptane
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Toxaphene
Labels:
CAS:8001-35-2
InChi Code:InChI=1S/C10H10Cl8/c11-1-9(2-12)3-4(13)6(15)10(9,8(17)18)7(16)5(3)14/h3-8H,1-2H2/t3-,4-,5+,6+,7-,10+

Properties

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

ValueSource or prediction
3.14

experimental value

4.7087

Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
3.7764

experimental value

3.6494

Tab2.Model_3: Global half-life index (Training set)