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: | 495 | |
|---|---|---|
| Name: | (2S)-1-chloro-2-{[(2R)-1-chloropropan-2-yl]oxy}propane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: DCIP (2.2'-oxybis-1-chloropropane) | |
| Labels: | ||
| CAS: | 108-60-1 | |
| InChi Code: | InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3/t5-,6+ |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.73 |
experimental value |
| 2.1255 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.47674 |
experimental value |
| 0.4626 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.074174539 |
experimental value |
| -0.2141 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |