2,3-Dibromo-1-butene C4H6Br2 structure – Flashcards
Flashcard maker : Kolby Cobb
Molecular Formula | C4H6Br2 |
Average mass | 213.898 Da |
Density | 1.8±0.1 g/cm3 |
Boiling Point | 146.5±0.0 °C at 760 mmHg |
Flash Point | 31.7±19.6 °C |
Molar Refractivity | 35.6±0.3 cm3 |
Polarizability | 14.1±0.5 10-24cm3 |
Surface Tension | 32.8±3.0 dyne/cm |
Molar Volume | 116.2±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.8±0.1 g/cm3 |
Boiling Point: | 146.5±0.0 °C at 760 mmHg |
Vapour Pressure: | 5.8±0.2 mmHg at 25°C |
Enthalpy of Vaporization: | 36.8±3.0 kJ/mol |
Flash Point: | 31.7±19.6 °C |
Index of Refraction: | 1.524 |
Molar Refractivity: | 35.6±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 1 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 3.04 |
ACD/LogD (pH 5.5): | 2.88 |
ACD/BCF (pH 5.5): | 91.18 |
ACD/KOC (pH 5.5): | 880.01 |
ACD/LogD (pH 7.4): | 2.88 |
ACD/BCF (pH 7.4): | 91.18 |
ACD/KOC (pH 7.4): | 880.01 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 14.1±0.5 10-24cm3 |
Surface Tension: | 32.8±3.0 dyne/cm |
Molar Volume: | 116.2±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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 154.49 (Adapted Stein & Brown method) Melting Pt (deg C): -36.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 141.2 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 790.07 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 : 2.95E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.392E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -0.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5534 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7844 (weeks ) Biowin4 (Primary Survey Model) : 3.6099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2314 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1618 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): 515 Pa (3.86 mm Hg) Log Koa (Koawin est ): 3.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83E-009 Octanol/air (Koa) model: 1.38E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.11E-007 Mackay model : 4.66E-007 Octanol/air (Koa) model: 1.1E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.7624 E-12 cm3/molecule-sec Half-Life = 0.994 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.926 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.38E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.8 Log Koc: 2.029 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 = 1.481 (BCF = 30.28) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 0.00295 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.783 hours Half-Life from Model Lake : 142.1 hours (5.92 days) Removal In Wastewater Treatment: Total removal: 55.40 percent Total biodegradation: 0.06 percent Total sludge adsorption: 2.99 percent Total to Air: 52.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.9 21 1000 Water 31.7 360 1000 Soil 60 720 1000 Sediment 0.388 3.24e+003 0 Persistence Time: 204 hr
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