ChemSpider 2D Image | 4,4'-Methylenebis(2-chloroaniline) | C13H12Cl2N2

4,4'-Methylenebis(2-chloroaniline)

  • Molecular FormulaC13H12Cl2N2
  • Average mass267.154 Da
  • Monoisotopic mass266.037750 Da
  • ChemSpider ID7262

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

101-14-4 [RN]
3,3'-Dichlor-4,4'-diaminodiphenylmethan [German]
4,4'-Methylenbis(2-chloranilin) [German] [ACD/IUPAC Name]
4,4'-Methylene bis(o-chloroaniline)
4,4'-Methylenebis(2-chloroaniline) [ACD/IUPAC Name]
4,4'-Méthylènebis(2-chloroaniline) [French] [ACD/IUPAC Name]
4,4'-Methylenebis[2-chlorobenzenamine]
4,4'-Methylene-bis-2-chloroaniline (MOCA)
Aniline, 4,4'-methylenebis[2-chloro-
Benzenamine, 4,4'-methylenebis[2-chloro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

117323_ALDRICH [DBID]
46118_RIEDEL [DBID]
66681_FLUKA [DBID]
BIM-0013222.P001 [DBID]
BRN 1882318 [DBID]
C10999 [DBID]
CBMicro_013250 [DBID]
CCRIS 389 [DBID]
HSDB 2629 [DBID]
LD 813 [DBID]
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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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