1,2-Dibromo-1,1,2-trifluoroethane C2HBr2F3 structure – Flashcards
Flashcard maker : Pat Coker
Contents
| Molecular Formula | C2HBr2F3 |
| Average mass | 241.833 Da |
| Density | 2.3±0.1 g/cm3 |
| Boiling Point | 78.0±8.0 °C at 760 mmHg |
| Flash Point | 1.0±18.4 °C |
| Molar Refractivity | 27.2±0.3 cm3 |
| Polarizability | 10.8±0.5 10-24cm3 |
| Surface Tension | 26.3±3.0 dyne/cm |
| Molar Volume | 104.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.3±0.1 g/cm3 |
| Boiling Point: | 78.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 104.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.6±3.0 kJ/mol |
| Flash Point: | 1.0±18.4 °C |
| Index of Refraction: | 1.433 |
| Molar Refractivity: | 27.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.87 |
| ACD/LogD (pH 5.5): | 2.61 |
| ACD/BCF (pH 5.5): | 56.80 |
| ACD/KOC (pH 5.5): | 627.16 |
| ACD/LogD (pH 7.4): | 2.61 |
| ACD/BCF (pH 7.4): | 56.80 |
| ACD/KOC (pH 7.4): | 627.16 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.8±0.5 10-24cm3 |
| Surface Tension: | 26.3±3.0 dyne/cm |
| Molar Volume: | 104.7±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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 100.38 (Adapted Stein & Brown method) Melting Pt (deg C): -53.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 113 (Mean VP of Antoine & Grain methods) BP (exp database): 76 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 46.52 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 276.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.729E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -0.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3561 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5105 (weeks-months) Biowin4 (Primary Survey Model) : 3.4162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2553 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0542 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): 1.47E+004 Pa (110 mm Hg) Log Koa (Koawin est ): 2.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E-010 Octanol/air (Koa) model: 1.32E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.39E-009 Mackay model : 1.64E-008 Octanol/air (Koa) model: 1.05E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0009 E-12 cm3/molecule-sec Half-Life = 11637.529 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.19E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.4 Log Koc: 2.189 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.913E+005 L/mol-sec Kb Half-Life at pH 8: 0.699 seconds Kb Half-Life at pH 7: 6.992 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.112 (BCF = 12.93) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 0.0102 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.676 hours Half-Life from Model Lake : 148.7 hours (6.195 days) Removal In Wastewater Treatment: Total removal: 80.11 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.15 percent Total to Air: 78.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 45.8 2.79e+005 1000 Water 43 900 1000 Soil 10.9 1.8e+003 1000 Sediment 0.272 8.1e+003 0 Persistence Time: 186 hr
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