allyl bromide C3H5Br structure

C3H5Br structure
Molecular Formula C3H5Br
Average mass 120.976 Da
Density 1.4±0.1 g/cm3
Boiling Point 68.1±9.0 °C at 760 mmHg
Flash Point -2.2±0.0 °C
Molar Refractivity 23.4±0.3 cm3
Polarizability 9.3±0.5 10-24cm3
Surface Tension 24.8±3.0 dyne/cm
Molar Volume 86.3±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 68.1±9.0 °C at 760 mmHg
Vapour Pressure: 153.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.2±0.0 kJ/mol
Flash Point: -2.2±0.0 °C
Index of Refraction: 1.455
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.67
ACD/KOC (pH 5.5): 271.83
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.67
ACD/KOC (pH 7.4): 271.83
Polar Surface Area: 0 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 86.3±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) = 2.02
 Log Kow (Exper. database match) = 1.79
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 75.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -80.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 142 (Mean VP of Antoine & Grain methods)
 MP (exp database): -119 deg C
 BP (exp database): 70.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2947
 log Kow used: 1.79 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3830 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2413.2 mg/L
 Wat Sol (Exper. database match) = 3830.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.11E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.670E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.79 (exp database)
 Log Kaw used: -0.343 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.133
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6438
 Biowin2 (Non-Linear Model) : 0.0410
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9608 (weeks )
 Biowin4 (Primary Survey Model) : 3.7086 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5170
 Biowin6 (MITI Non-Linear Model): 0.2674
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0006
 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): 1.85E+004 Pa (139 mm Hg)
 Log Koa (Koawin est ): 2.133
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E-010 
 Octanol/air (Koa) model: 3.33E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.85E-009 
 Mackay model : 1.29E-008 
 Octanol/air (Koa) model: 2.67E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.2495 E-12 cm3/molecule-sec
 Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.339 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.157500 E-17 cm3/molecule-sec
 Half-Life = 7.276 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 9.4E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 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 = 0.678 (BCF = 4.768)
 log Kow used: 1.79 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0111 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.18 hours
 Half-Life from Model Lake : 105.1 hours (4.379 days)

 Removal In Wastewater Treatment:
 Total removal: 81.35 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.70 percent
 Total to Air: 80.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.5 11.8 1000 
 Water 76.5 360 1000 
 Soil 8.77 720 1000 
 Sediment 0.221 3.24e+003 0 
 Persistence Time: 81.6 hr




 

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