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: | 195 | |
|---|---|---|
| Name: | 1,2,3-tribromo-4-(2,3-dibromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,2',3,3',4-pentaBDE | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H5Br5O/c13-6-2-1-3-8(10(6)15)18-9-5-4-7(14)11(16)12(9)17/h1-5H |
Properties
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 10.86 |
experimental value |
| 11.1984 |
Tab2.Model_9: BFR logKoa (Training set) |
M11.pPL: Subcooled liquid vapour pressure as log(1/PL) [-log(Pa)] i
| Value | Source or prediction |
|---|---|
| 4.19 |
experimental value |
| 4.2749 |
Tab2.Model_11: BFR vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID20477018 | US EPA CompTox Dashboard |