3-Bromo-2-butanone C4H7BrO structure – Flashcards
Flashcard maker : Kolby Cobb
Contents
| Molecular Formula | C4H7BrO |
| Average mass | 151.002 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 141.5±13.0 °C at 760 mmHg |
| Flash Point | 62.4±7.2 °C |
| Molar Refractivity | 28.3±0.3 cm3 |
| Polarizability | 11.2±0.5 10-24cm3 |
| Surface Tension | 29.8±3.0 dyne/cm |
| Molar Volume | 105.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 141.5±13.0 °C at 760 mmHg |
| Vapour Pressure: | 5.8±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.9±3.0 kJ/mol |
| Flash Point: | 62.4±7.2 °C |
| Index of Refraction: | 1.450 |
| Molar Refractivity: | 28.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.89 |
| ACD/LogD (pH 5.5): | 0.77 |
| ACD/BCF (pH 5.5): | 2.28 |
| ACD/KOC (pH 5.5): | 62.84 |
| ACD/LogD (pH 7.4): | 0.77 |
| ACD/BCF (pH 7.4): | 2.28 |
| ACD/KOC (pH 7.4): | 62.84 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 11.2±0.5 10-24cm3 |
| Surface Tension: | 29.8±3.0 dyne/cm |
| Molar Volume: | 105.2±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) = 0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 133.50 (Adapted Stein & Brown method) Melting Pt (deg C): -39.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10.6 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.669e+004 log Kow used: 0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.891E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.53 (KowWin est) Log Kaw used: -3.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6363 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8719 (weeks ) Biowin4 (Primary Survey Model) : 3.6430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4275 Biowin6 (MITI Non-Linear Model): 0.1656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4783 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): 1.31E+003 Pa (9.79 mm Hg) Log Koa (Koawin est ): 4.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E-009 Octanol/air (Koa) model: 2.69E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.3E-008 Mackay model : 1.84E-007 Octanol/air (Koa) model: 2.15E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9310 E-12 cm3/molecule-sec Half-Life = 11.489 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.33E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.04 Log Koc: 0.781 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: 0.53 (estimated) Volatilization from Water: Henry LC: 7.58E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 96.17 hours (4.007 days) Half-Life from Model Lake : 1152 hours (48.01 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.95 276 1000 Water 43.8 360 1000 Soil 48.1 720 1000 Sediment 0.0828 3.24e+003 0 Persistence Time: 365 hr
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