ethylene, 2-bromo-1,1-diphenyl– C14H11Br structure

C14H11Br structure
Molecular Formula C14H11Br
Average mass 259.141 Da
Density 1.3±0.1 g/cm3
Boiling Point 325.5±22.0 °C at 760 mmHg
Flash Point 166.0±18.7 °C
Molar Refractivity 68.3±0.3 cm3
Polarizability 27.1±0.5 10-24cm3
Surface Tension 43.5±3.0 dyne/cm
Molar Volume 193.5±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 325.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 166.0±18.7 °C
Index of Refraction: 1.623
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3923.49
ACD/KOC (pH 5.5): 13000.04
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3923.49
ACD/KOC (pH 7.4): 13000.04
Polar Surface Area: 0 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 193.5±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) = 4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 331.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 73.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000126 (Modified Grain method)
 Subcooled liquid VP: 0.000366 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.434
 log Kow used: 4.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.4736 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 : 2.47E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.678E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.12 (KowWin est)
 Log Kaw used: -2.996 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.116
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8342
 Biowin2 (Non-Linear Model) : 0.1800
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6995 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5190 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1263
 Biowin6 (MITI Non-Linear Model): 0.0136
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6037
 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): 0.0488 Pa (0.000366 mm Hg)
 Log Koa (Koawin est ): 7.116
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.15E-005 
 Octanol/air (Koa) model: 3.21E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00222 
 Mackay model : 0.00489 
 Octanol/air (Koa) model: 0.000256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.2603 E-12 cm3/molecule-sec
 Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.888 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 3.528000 E-17 cm3/molecule-sec
 Half-Life = 0.325 Days (at 7E11 mol/cm3)
 Half-Life = 7.796 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.683E+004
 Log Koc: 4.566 

 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 = 2.469 (BCF = 294.3)
 log Kow used: 4.12 (estimated)

 Volatilization from Water:
 Henry LC: 2.47E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 39.8 hours (1.658 days)
 Half-Life from Model Lake : 569.2 hours (23.72 days)

 Removal In Wastewater Treatment:
 Total removal: 36.50 percent
 Total biodegradation: 0.36 percent
 Total sludge adsorption: 35.29 percent
 Total to Air: 0.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.202 4.34 1000 
 Water 15.3 900 1000 
 Soil 79.7 1.8e+003 1000 
 Sediment 4.79 8.1e+003 0 
 Persistence Time: 1.08e+003 hr


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