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: | 196 | |
|---|---|---|
| Name: | 1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.2'.3.4.4'-Pentabromodiphenyl ether (BDE 85) | |
| Labels: | ||
| CAS: | 182346-21-0 | |
| InChi Code: | InChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.336921024 |
experimental value |
| 1.3174 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 11.66 |
experimental value |
| 11.1984 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 121.65 |
experimental value |
| 134.939 |
Tab2.Model_10: BFR melting point (Training set) |
M11.pPL: Subcooled liquid vapour pressure as log(1/PL) [-log(Pa)] i
| Value | Source or prediction |
|---|---|
| 4.29 |
experimental value |
| 4.283 |
Tab2.Model_11: BFR vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4052685 | US EPA CompTox Dashboard |