Ethane, bromopentafluoro- C2BrF5 structure – Flashcards
Flashcard maker : Mary Moore
Contents
| Molecular Formula | C2BrF5 |
| Average mass | 198.917 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | -15.7±8.0 °C at 760 mmHg |
| Flash Point | -55.7±18.4 °C |
| Molar Refractivity | 19.8±0.3 cm3 |
| Polarizability | 7.8±0.5 10-24cm3 |
| Surface Tension | 15.2±3.0 dyne/cm |
| Molar Volume | 102.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.9±0.1 g/cm3 |
| Boiling Point: | -15.7±8.0 °C at 760 mmHg |
| Vapour Pressure: | 3059.8±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 22.6±3.0 kJ/mol |
| Flash Point: | -55.7±18.4 °C |
| Index of Refraction: | 1.312 |
| Molar Refractivity: | 19.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.84 |
| ACD/LogD (pH 5.5): | 2.57 |
| ACD/BCF (pH 5.5): | 52.38 |
| ACD/KOC (pH 5.5): | 591.86 |
| ACD/LogD (pH 7.4): | 2.57 |
| ACD/BCF (pH 7.4): | 52.38 |
| ACD/KOC (pH 7.4): | 591.86 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 7.8±0.5 10-24cm3 |
| Surface Tension: | 15.2±3.0 dyne/cm |
| Molar Volume: | 102.1±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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 12.36 (Adapted Stein & Brown method) Melting Pt (deg C): -99.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E+003 (Mean VP of Antoine & Grain methods) BP (exp database): -21 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 52.5 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.789E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: 2.057 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0977 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0635 (months ) Biowin4 (Primary Survey Model) : 3.1683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3716 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8609 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): 4.33E+005 Pa (3.25E+003 mm Hg) Log Koa (Koawin est ): 0.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E-012 Octanol/air (Koa) model: 7.82E-013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.5E-010 Mackay model : 5.54E-010 Octanol/air (Koa) model: 6.25E-011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.02E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 224.7 Log Koc: 2.352 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 = 1.270 (BCF = 18.6) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 2.79 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.44 hours Half-Life from Model Lake : 134 hours (5.582 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.91 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.09 percent Total to Air: 98.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 50.6 1e+005 1000 Water 48.4 1.44e+003 1000 Soil 0.455 2.88e+003 1000 Sediment 0.466 1.3e+004 0 Persistence Time: 173 hr
Click to predict properties on the Chemicalize site
