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: | 386 | |
|---|---|---|
| Name: | 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: p.p'-DDT | |
| Labels: | ||
| CAS: | 50-29-3 | |
| InChi Code: | InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 5.33 |
experimental value |
| 5.175 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 2.76447 |
experimental value |
| 3.3212 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.927492161 |
experimental value |
| 2.2895 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |