1-Bromo-2-butene C4H7Br structure – Flashcards
Flashcard maker : Jaxon Wilson
Molecular Formula | C4H7Br |
Average mass | 135.002 Da |
Density | 1.3±0.1 g/cm3 |
Boiling Point | 104.5±0.0 °C at 760 mmHg |
Flash Point | 11.1±0.0 °C |
Molar Refractivity | 28.4±0.3 cm3 |
Polarizability | 11.2±0.5 10-24cm3 |
Surface Tension | 26.8±3.0 dyne/cm |
Molar Volume | 101.4±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.3±0.1 g/cm3 |
Boiling Point: | 104.5±0.0 °C at 760 mmHg |
Vapour Pressure: | 35.7±0.1 mmHg at 25°C |
Enthalpy of Vaporization: | 32.9±3.0 kJ/mol |
Flash Point: | 11.1±0.0 °C |
Index of Refraction: | 1.472 |
Molar Refractivity: | 28.4±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 1 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 2.31 |
ACD/LogD (pH 5.5): | 2.25 |
ACD/BCF (pH 5.5): | 30.09 |
ACD/KOC (pH 5.5): | 397.95 |
ACD/LogD (pH 7.4): | 2.25 |
ACD/BCF (pH 7.4): | 30.09 |
ACD/KOC (pH 7.4): | 397.95 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 11.2±0.5 10-24cm3 |
Surface Tension: | 26.8±3.0 dyne/cm |
Molar Volume: | 101.4±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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 109.31 (Adapted Stein & Brown method) Melting Pt (deg C): -66.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 35.9 (Mean VP of Antoine & Grain methods) BP (exp database): 104.5 deg C VP (exp database): 8.04E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 732.2 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1672 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 : 1.75E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.709E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -0.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7455 Biowin2 (Non-Linear Model) : 0.1813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2281 (weeks ) Biowin4 (Primary Survey Model) : 3.9574 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4695 Biowin6 (MITI Non-Linear Model): 0.1944 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6768 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): 1.07E+004 Pa (80.4 mm Hg) Log Koa (Koawin est ): 2.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E-010 Octanol/air (Koa) model: 9.23E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.01E-008 Mackay model : 2.24E-008 Octanol/air (Koa) model: 7.38E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.2615 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 49.0375 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.617 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.511875 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.023750 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.239 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.119 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.62E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 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 = 1.174 (BCF = 14.94) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 0.0175 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225 hours Half-Life from Model Lake : 110.8 hours (4.616 days) Removal In Wastewater Treatment: Total removal: 87.28 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.13 percent Total to Air: 86.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.03 5.34 1000 Water 75.7 360 1000 Soil 16.8 720 1000 Sediment 0.472 3.24e+003 0 Persistence Time: 82 hr
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