Acetyl bromide C2H3BrO structure

C2H3BrO structure
Molecular Formula C2H3BrO
Average mass 122.949 Da
Density 1.7±0.1 g/cm3
Boiling Point 75.8±8.0 °C at 760 mmHg
Flash Point 49.6±5.0 °C
Molar Refractivity 19.1±0.3 cm3
Polarizability 7.6±0.5 10-24cm3
Surface Tension 30.6±3.0 dyne/cm
Molar Volume 71.9±3.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 75.8±8.0 °C at 760 mmHg
Vapour Pressure: 103.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 49.6±5.0 °C
Index of Refraction: 1.444
Molar Refractivity: 19.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 63.81
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 63.81
Polar Surface Area: 17 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 71.9±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) = -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 100.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): -52.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 113 (Mean VP of Antoine & Grain methods)
 MP (exp database): -96 deg C
 BP (exp database): 76 deg C
 VP (exp database): 1.22E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.077e+005
 log Kow used: -0.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2027e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.91E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.802E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.38 (KowWin est)
 Log Kaw used: -1.796 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.416
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6890
 Biowin2 (Non-Linear Model) : 0.7795
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9275 (weeks )
 Biowin4 (Primary Survey Model) : 3.6704 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3468
 Biowin6 (MITI Non-Linear Model): 0.2681
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 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): 1.63E+004 Pa (122 mm Hg)
 Log Koa (Koawin est ): 1.416
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-010 
 Octanol/air (Koa) model: 6.4E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-009 
 Mackay model : 1.48E-008 
 Octanol/air (Koa) model: 5.12E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0091 E-12 cm3/molecule-sec
 Half-Life = 1173.835 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.07E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.211
 Log Koc: 0.345 

 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: -0.38 (estimated)

 Volatilization from Water:
 Henry LC: 0.000391 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.792 hours
 Half-Life from Model Lake : 123.4 hours (5.143 days)

 Removal In Wastewater Treatment:
 Total removal: 16.63 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.53 percent
 Total to Air: 15.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 34.4 2.82e+004 1000 
 Water 42.4 360 1000 
 Soil 23.1 720 1000 
 Sediment 0.0778 3.24e+003 0 
 Persistence Time: 204 hr




 

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