2-Bromoisobutyryl bromide C4H6Br2O structure – Flashcards
Flashcard maker : Sarah Taylor
Contents
| Molecular Formula | C4H6Br2O |
| Average mass | 229.898 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 163.0±0.0 °C at 760 mmHg |
| Flash Point | 61.8±6.4 °C |
| Molar Refractivity | 36.0±0.3 cm3 |
| Polarizability | 14.3±0.5 10-24cm3 |
| Surface Tension | 39.3±3.0 dyne/cm |
| Molar Volume | 118.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.9±0.1 g/cm3 |
| Boiling Point: | 163.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.1±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.0±3.0 kJ/mol |
| Flash Point: | 61.8±6.4 °C |
| Index of Refraction: | 1.522 |
| Molar Refractivity: | 36.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.02 |
| ACD/LogD (pH 5.5): | 2.07 |
| ACD/BCF (pH 5.5): | 22.07 |
| ACD/KOC (pH 5.5): | 318.82 |
| ACD/LogD (pH 7.4): | 2.07 |
| ACD/BCF (pH 7.4): | 22.07 |
| ACD/KOC (pH 7.4): | 318.82 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 14.3±0.5 10-24cm3 |
| Surface Tension: | 39.3±3.0 dyne/cm |
| Molar Volume: | 118.1±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) = 0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.52 (Adapted Stein & Brown method) Melting Pt (deg C): 16.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87 (Mean VP of Antoine & Grain methods) BP (exp database): 163 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5934 log Kow used: 0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.463E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (KowWin est) Log Kaw used: -2.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4080 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5080 (weeks-months) Biowin4 (Primary Survey Model) : 3.3980 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1934 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7018 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): 351 Pa (2.63 mm Hg) Log Koa (Koawin est ): 3.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E-009 Octanol/air (Koa) model: 5.12E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.09E-007 Mackay model : 6.84E-007 Octanol/air (Koa) model: 4.09E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3346 E-12 cm3/molecule-sec Half-Life = 31.970 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.741 Log Koc: 0.989 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 = 0.500 (BCF = 3.162) log Kow used: 0.83 (estimated) Volatilization from Water: Henry LC: 7.93E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.74 hours Half-Life from Model Lake : 266.1 hours (11.09 days) Removal In Wastewater Treatment: Total removal: 5.79 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.72 percent Total to Air: 3.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.2 767 1000 Water 47.4 900 1000 Soil 39.3 1.8e+003 1000 Sediment 0.0971 8.1e+003 0 Persistence Time: 411 hr
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