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: | 498 | |
|---|---|---|
| Name: | bromobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzene. bromo- | |
| Labels: | ||
| CAS: | 108-86-1 | |
| InChi Code: | InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.34 |
experimental value |
| 2.6803 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 1.72538 |
experimental value |
| 0.9808 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.189174539 |
experimental value |
| -0.1024 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5024637 | US EPA CompTox Dashboard |