4-Bromobiphenyl C12H9Br structure

C12H9Br structure
Molecular Formula C12H9Br
Average mass 233.104 Da
Density 1.4±0.1 g/cm3
Boiling Point 309.8±11.0 °C at 760 mmHg
Flash Point 141.8±13.7 °C
Molar Refractivity 58.5±0.3 cm3
Polarizability 23.2±0.5 10-24cm3
Surface Tension 40.5±3.0 dyne/cm
Molar Volume 170.9±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 309.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 141.8±13.7 °C
Index of Refraction: 1.601
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2387.34
ACD/KOC (pH 5.5): 9109.77
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2387.34
ACD/KOC (pH 7.4): 9109.77
Polar Surface Area: 0 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 170.9±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) = 4.65
 Log Kow (Exper. database match) = 4.96
 Exper. Ref: Doucette,WJ & Andren,AW (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000261 (Modified Grain method)
 MP (exp database): 91.5 deg C
 BP (exp database): 310 deg C
 VP (exp database): 2.35E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0107 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.701
 log Kow used: 4.96 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.653 mg/L (25 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5586 mg/L
 Wat Sol (Exper. database match) = 0.65

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.65E-004 atm-m3/mole
 Group Method: 1.77E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.706E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.96 (exp database)
 Log Kaw used: -2.171 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.131
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6543
 Biowin2 (Non-Linear Model) : 0.4551
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5700 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3628 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2594
 Biowin6 (MITI Non-Linear Model): 0.1651
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1954
 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): 1.43 Pa (0.0107 mm Hg)
 Log Koa (Koawin est ): 7.131
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.1E-006 
 Octanol/air (Koa) model: 3.32E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.59E-005 
 Mackay model : 0.000168 
 Octanol/air (Koa) model: 0.000265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.4666 E-12 cm3/molecule-sec
 Half-Life = 3.085 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 37.025 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.012E+004
 Log Koc: 4.005 

 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 = 3.119 (BCF = 1316)
 log Kow used: 4.96 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000177 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.608 hours
 Half-Life from Model Lake : 200.1 hours (8.338 days)

 Removal In Wastewater Treatment:
 Total removal: 77.08 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 74.84 percent
 Total to Air: 1.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.82 74 1000 
 Water 9.18 900 1000 
 Soil 69.7 1.8e+003 1000 
 Sediment 19.3 8.1e+003 0 
 Persistence Time: 1.24e+003 hr


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