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: | 212 | |
|---|---|---|
| Name: | 1,2,3,4,5-pentabromo-6-(3,4-dibromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.3.3'.4.4'.5.6-Heptabromodiphenyl ether (BDE 190) | |
| Labels: | ||
| CAS: | 189084-68-2 | |
| InChi Code: | InChI=1S/C12H3Br7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.575891028 |
experimental value |
| 1.6768 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 197.25 |
experimental value |
| 194.7833 |
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 |
|---|---|
| 6.04 |
experimental value |
| 6.2921 |
Tab2.Model_11: BFR vapor pressure (Training set) |