4,4’-Dibromooctafluorobiphenyl C12Br2F8 structure – Flashcards
Flashcard maker : Ken Ericksen
Contents
| Molecular Formula | C12Br2F8 |
| Average mass | 455.924 Da |
| Density | 2.1±0.1 g/cm3 |
| Boiling Point | 295.4±35.0 °C at 760 mmHg |
| Flash Point | 132.4±25.9 °C |
| Molar Refractivity | 66.2±0.3 cm3 |
| Polarizability | 26.2±0.5 10-24cm3 |
| Surface Tension | 35.4±3.0 dyne/cm |
| Molar Volume | 220.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.1±0.1 g/cm3 |
| Boiling Point: | 295.4±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.4±3.0 kJ/mol |
| Flash Point: | 132.4±25.9 °C |
| Index of Refraction: | 1.511 |
| Molar Refractivity: | 66.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.57 |
| ACD/LogD (pH 5.5): | 6.13 |
| ACD/BCF (pH 5.5): | 26752.29 |
| ACD/KOC (pH 5.5): | 51367.69 |
| ACD/LogD (pH 7.4): | 6.13 |
| ACD/BCF (pH 7.4): | 26752.29 |
| ACD/KOC (pH 7.4): | 51367.69 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 26.2±0.5 10-24cm3 |
| Surface Tension: | 35.4±3.0 dyne/cm |
| Molar Volume: | 220.8±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.32 (Adapted Stein & Brown method) Melting Pt (deg C): 110.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-005 (Modified Grain method) Subcooled liquid VP: 0.000561 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001091 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-004 atm-m3/mole Group Method: 2.94E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.399E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -2.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -6.1701 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): -1.3359 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9906 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1717 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0748 Pa (0.000561 mm Hg) Log Koa (Koawin est ): 9.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.01E-005 Octanol/air (Koa) model: 0.000366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00145 Mackay model : 0.0032 Octanol/air (Koa) model: 0.0285 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0689 E-12 cm3/molecule-sec Half-Life = 155.207 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.94E+005 Log Koc: 5.997 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 5.238 (BCF = 1.73e+005) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 0.294 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.183 hours Half-Life from Model Lake : 202.9 hours (8.452 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.62 percent Total biodegradation: 0.61 percent Total sludge adsorption: 83.69 percent Total to Air: 11.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.388 3.72e+003 1000 Water 0.832 4.32e+003 1000 Soil 38.8 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 9.71e+003 hr
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