3-Bromo-1-butene C4H7Br structure – Flashcards
Flashcard maker : Jaxon Craft
| Molecular Formula | C4H7Br |
| Average mass | 135.002 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 88.7±9.0 °C at 760 mmHg |
| Flash Point | 7.2±6.7 °C |
| Molar Refractivity | 28.0±0.3 cm3 |
| Polarizability | 11.1±0.5 10-24cm3 |
| Surface Tension | 24.6±3.0 dyne/cm |
| Molar Volume | 103.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 88.7±9.0 °C at 760 mmHg |
| Vapour Pressure: | 68.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.5±3.0 kJ/mol |
| Flash Point: | 7.2±6.7 °C |
| Index of Refraction: | 1.455 |
| Molar Refractivity: | 28.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.14 |
| ACD/LogD (pH 5.5): | 2.24 |
| ACD/BCF (pH 5.5): | 29.61 |
| ACD/KOC (pH 5.5): | 393.41 |
| ACD/LogD (pH 7.4): | 2.24 |
| ACD/BCF (pH 7.4): | 29.61 |
| ACD/KOC (pH 7.4): | 393.41 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 11.1±0.5 10-24cm3 |
| Surface Tension: | 24.6±3.0 dyne/cm |
| Molar Volume: | 103.2±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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 85.54 (Adapted Stein & Brown method) Melting Pt (deg C): -79.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 77.5 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 724.9 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1310.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.899E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -0.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.658 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) : 0.3756 Biowin6 (MITI Non-Linear Model): 0.1276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7292 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): 9.96E+003 Pa (74.7 mm Hg) Log Koa (Koawin est ): 2.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.01E-010 Octanol/air (Koa) model: 1.12E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.09E-008 Mackay model : 2.41E-008 Octanol/air (Koa) model: 8.93E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.9058 E-12 cm3/molecule-sec Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.770 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1.75E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 1.178 (BCF = 15.08) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 0.0148 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.232 hours Half-Life from Model Lake : 110.9 hours (4.619 days) Removal In Wastewater Treatment: Total removal: 85.33 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.18 percent Total to Air: 84.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.26 6.74 1000 Water 72.2 360 1000 Soil 19.1 720 1000 Sediment 0.458 3.24e+003 0 Persistence Time: 86.1 hr
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