Bromocyclobutane C4H7Br structure – Flashcards
Flashcard maker : Edwin Holland
Contents
| Molecular Formula | C4H7Br |
| Average mass | 135.002 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 107.1±9.0 °C at 760 mmHg |
| Flash Point | 22.2±0.0 °C |
| Molar Refractivity | 26.2±0.3 cm3 |
| Polarizability | 10.4±0.5 10-24cm3 |
| Surface Tension | 37.6±3.0 dyne/cm |
| Molar Volume | 85.3±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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 107.1±9.0 °C at 760 mmHg |
| Vapour Pressure: | 32.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.2±3.0 kJ/mol |
| Flash Point: | 22.2±0.0 °C |
| Index of Refraction: | 1.527 |
| Molar Refractivity: | 26.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.08 |
| ACD/LogD (pH 5.5): | 2.15 |
| ACD/BCF (pH 5.5): | 25.19 |
| ACD/KOC (pH 5.5): | 350.45 |
| ACD/LogD (pH 7.4): | 2.15 |
| ACD/BCF (pH 7.4): | 25.19 |
| ACD/KOC (pH 7.4): | 350.45 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.4±0.5 10-24cm3 |
| Surface Tension: | 37.6±3.0 dyne/cm |
| Molar Volume: | 85.3±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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 108.22 (Adapted Stein & Brown method) Melting Pt (deg C): -57.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 30.8 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 691.5 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1948.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-003 atm-m3/mole Group Method: 1.81E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.912E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -0.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6371 Biowin2 (Non-Linear Model) : 0.0338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9298 (weeks ) Biowin4 (Primary Survey Model) : 3.6883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4789 Biowin6 (MITI Non-Linear Model): 0.2062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8746 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): 3.88E+003 Pa (29.1 mm Hg) Log Koa (Koawin est ): 2.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E-010 Octanol/air (Koa) model: 1.98E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.79E-008 Mackay model : 6.19E-008 Octanol/air (Koa) model: 1.58E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9217 E-12 cm3/molecule-sec Half-Life = 11.605 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.49E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.78 Log Koc: 1.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.274E-011 L/mol-sec Kb Half-Life at pH 8: 6.709E+008 years Kb Half-Life at pH 7: 6.709E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.197 (BCF = 15.73) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.561 hours Half-Life from Model Lake : 114.5 hours (4.769 days) Removal In Wastewater Treatment: Total removal: 43.68 percent Total biodegradation: 0.07 percent Total sludge adsorption: 2.06 percent Total to Air: 41.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 25.5 278 1000 Water 30.2 360 1000 Soil 44.2 720 1000 Sediment 0.197 3.24e+003 0 Persistence Time: 223 hr
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