4,4′-Methylenebis(2-chloroaniline) C13H12Cl2N2 structure

C13H12Cl2N2 structure
Molecular Formula C13H12Cl2N2
Average mass 267.154 Da
Density 1.4±0.1 g/cm3
Boiling Point 412.0±40.0 °C at 760 mmHg
Flash Point 203.0±27.3 °C
Molar Refractivity 73.8±0.3 cm3
Polarizability 29.3±0.5 10-24cm3
Surface Tension 56.8±3.0 dyne/cm
Molar Volume 197.3±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 412.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.0±27.3 °C
Index of Refraction: 1.671
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.75
ACD/KOC (pH 5.5): 2470.88
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 389.35
ACD/KOC (pH 7.4): 2487.47
Polar Surface Area: 52 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 197.3±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) = 3.47
 Log Kow (Exper. database match) = 3.91
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 404.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 156.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.93E-006 (Modified Grain method)
 MP (exp database): 110 deg C
 BP (exp database): 378.9 deg C
 Subcooled liquid VP: 2.69E-005 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): 8.684
 log Kow used: 3.91 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 13.9 mg/L (24 deg C)
 Exper. Ref: VOORMAN,R & PENNER,D (1986A)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.5958 mg/L
 Wat Sol (Exper. database match) = 13.90
 Exper. Ref: VOORMAN,R & PENNER,D (1986A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.29E-011 atm-m3/mole
 Group Method: 1.14E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.591E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.91 (exp database)
 Log Kaw used: -8.871 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.781
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1573
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8508 (months )
 Biowin4 (Primary Survey Model) : 2.8463 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3921
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2185
 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): 0.00359 Pa (2.69E-005 mm Hg)
 Log Koa (Koawin est ): 12.781
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000836 
 Octanol/air (Koa) model: 1.48 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0293 
 Mackay model : 0.0627 
 Octanol/air (Koa) model: 0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 77.5166 E-12 cm3/molecule-sec
 Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.656 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.353E+004
 Log Koc: 4.131 

 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 = 2.311 (BCF = 204.5)
 log Kow used: 3.91 (expkow database)

 Volatilization from Water:
 Henry LC: 1.14E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.394E+007 hours (3.498E+006 days)
 Half-Life from Model Lake : 9.158E+008 hours (3.816E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 26.13 percent
 Total biodegradation: 0.29 percent
 Total sludge adsorption: 25.84 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 5.41e-005 3.31 1000 
 Water 8.61 1.44e+003 1000 
 Soil 89.3 2.88e+003 1000 
 Sediment 2.07 1.3e+004 0 
 Persistence Time: 2.91e+003 hr




 

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