2,2′-Methylenebis(6-bromo-4-chlorophenol) C13H8Br2Cl2O2 structure

C13H8Br2Cl2O2 structure
Molecular Formula C13H8Br2Cl2O2
Average mass 426.915 Da
Density 1.9±0.1 g/cm3
Boiling Point 452.3±40.0 °C at 760 mmHg
Flash Point 227.4±27.3 °C
Molar Refractivity 84.5±0.3 cm3
Polarizability 33.5±0.5 10-24cm3
Surface Tension 61.3±3.0 dyne/cm
Molar Volume 222.0±3.0 cm3

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

Density: 1.9±0.1 g/cm3
Boiling Point: 452.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 227.4±27.3 °C
Index of Refraction: 1.686
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31093.53
ACD/KOC (pH 5.5): 57063.59
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 17485.47
ACD/KOC (pH 7.4): 32089.74
Polar Surface Area: 40 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 222.0±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) = 6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 450.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 189.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.97E-010 (Modified Grain method)
 Subcooled liquid VP: 1.57E-008 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): 0.0466
 log Kow used: 6.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.53E-013 atm-m3/mole
 Group Method: 1.81E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.580E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.12 (KowWin est)
 Log Kaw used: -10.732 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.852
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2451
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6084 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6049 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1064
 Biowin6 (MITI Non-Linear Model): 0.0027
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3105
 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): 2.09E-006 Pa (1.57E-008 mm Hg)
 Log Koa (Koawin est ): 16.852
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.43 
 Octanol/air (Koa) model: 1.75E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.981 
 Mackay model : 0.991 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.1681 E-12 cm3/molecule-sec
 Half-Life = 2.566 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 30.794 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.213E+005
 Log Koc: 5.345 

 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 = 3.616 (BCF = 4126)
 log Kow used: 6.12 (estimated)

 Volatilization from Water:
 Henry LC: 1.81E-013 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.684E+009 hours (2.785E+008 days)
 Half-Life from Model Lake : 7.291E+010 hours (3.038E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 92.60 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.83 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.34e-005 61.6 1000 
 Water 1.07 4.32e+003 1000 
 Soil 59 8.64e+003 1000 
 Sediment 39.9 3.89e+004 0 
 Persistence Time: 1.34e+004 hr




 

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