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: | 669 | |
|---|---|---|
| Name: | 1,2,3,4,5-pentabromo-6-ethylbenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Pentabromoethylbenzene | |
| Labels: | ||
| CAS: | 85-22-3 | |
| InChi Code: | InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.92 |
experimental value |
| 5.026 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.020825461 |
experimental value |
| 1.2974 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021782 | US EPA CompTox Dashboard |