(2E)-4-Bromo-2-buten-1-ol C4H7BrO structure

C4H7BrO structure
Molecular Formula C4H7BrO
Average mass 151.002 Da
Density 1.5±0.1 g/cm3
Boiling Point 205.5±28.0 °C at 760 mmHg
Flash Point 110.5±13.7 °C
Molar Refractivity 29.9±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 39.2±3.0 dyne/cm
Molar Volume 98.9±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 205.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.4±6.0 kJ/mol
Flash Point: 110.5±13.7 °C
Index of Refraction: 1.517
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.10
ACD/KOC (pH 5.5): 78.18
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.10
ACD/KOC (pH 7.4): 78.18
Polar Surface Area: 20 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 98.9±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) = 0.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 191.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.122 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.612e+004
log Kow used: 0.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45433 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Halides
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.39E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.711E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.97 (KowWin est)
Log Kaw used: -4.583 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.553
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7882
Biowin2 (Non-Linear Model) : 0.0786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0544 (weeks )
Biowin4 (Primary Survey Model) : 3.7947 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6320
Biowin6 (MITI Non-Linear Model): 0.3847
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2329
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 14.5 Pa (0.109 mm Hg)
Log Koa (Koawin est ): 5.553
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-007 
Octanol/air (Koa) model: 8.77E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-006 
Mackay model : 1.65E-005 
Octanol/air (Koa) model: 7.02E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.5345 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 52.3105 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.758 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.454 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): 1.2E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.506
Log Koc: 0.654 
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: 0.97 (estimated)
Volatilization from Water:
Henry LC: 6.39E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1127 hours (46.96 days)
Half-Life from Model Lake : 1.24E+004 hours (516.6 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.654 5 1000 
Water 43.9 360 1000 
Soil 55.3 720 1000 
Sediment 0.0875 3.24e+003 0 
Persistence Time: 359 hr
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 191.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.122 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.612e+004
log Kow used: 0.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45433 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Halides
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.39E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.711E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.97 (KowWin est)
Log Kaw used: -4.583 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.553
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7882
Biowin2 (Non-Linear Model) : 0.0786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0544 (weeks )
Biowin4 (Primary Survey Model) : 3.7947 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6320
Biowin6 (MITI Non-Linear Model): 0.3847
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2329
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 14.5 Pa (0.109 mm Hg)
Log Koa (Koawin est ): 5.553
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-007 
Octanol/air (Koa) model: 8.77E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-006 
Mackay model : 1.65E-005 
Octanol/air (Koa) model: 7.02E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.5345 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 52.3105 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.758 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.454 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): 1.2E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.506
Log Koc: 0.654 
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: 0.97 (estimated)
Volatilization from Water:
Henry LC: 6.39E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1127 hours (46.96 days)
Half-Life from Model Lake : 1.24E+004 hours (516.6 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.654 5 1000 
Water 43.9 360 1000 
Soil 55.3 720 1000 
Sediment 0.0875 3.24e+003 0 
Persistence Time: 359 hr

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
Guarantee
No Hidden
Charges
Unlimited
Knowledge base
Become a Member