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: | 201 | |
|---|---|---|
| Name: | 1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.2'.4.4'.5.5'-Hexabromodiphenyl ether (BDE 153) | |
| Labels: | ||
| CAS: | 68631-49-2 | |
| InChi Code: | InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 2.010996649 |
experimental value |
| 1.4993 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 11.83 |
experimental value |
| 11.8684 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 162.2 |
experimental value |
| 155.9476 |
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 |
|---|---|
| 5.07 |
experimental value |
| 5.0955 |
Tab2.Model_11: BFR vapor pressure (Training set) |