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: | 703 | |
|---|---|---|
| Name: | (2R)-1,2-dibromo-3-chloropropane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1.2-dibromo-3-chloropropane | |
| Labels: | ||
| CAS: | 96-12-8 | |
| InChi Code: | InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2/t3-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.98 |
experimental value |
| 2.6655 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.139174539 |
experimental value |
| -0.0615 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |