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: | 197 | |
|---|---|---|
| Name: | 1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.2'.4.4'.5-Pentabromodiphenyl ether (BDE 99) | |
| Labels: | ||
| CAS: | 60348-60-9 | |
| InChi Code: | InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.951986591 |
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 |
|---|---|
| 11.19 |
experimental value |
| 11.1984 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 89.82 |
experimental value |
| 123.4563 |
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 |
|---|---|
| 4.17 |
experimental value |
| 4.2003 |
Tab2.Model_11: BFR vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9030048 | US EPA CompTox Dashboard |