ChemSpider 2D Image | BY5300000 | C15H18N2

BY5300000

  • Molecular FormulaC15H18N2
  • Average mass226.317 Da
  • Monoisotopic mass226.147003 Da
  • ChemSpider ID12723

More details:

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

4,4'-Methylenebis[2-methylaniline]
212-658-8 [EINECS]
4,4'-Diamino-3,3'-dimethyldiphenylmethane
4,4'-methanediylbis(2-methylaniline)
4,4'-Methylen-bis(2-methyl aniline)
4,4'-Methylenbis(2-methylanilin) [German] [ACD/IUPAC Name]
4,4'-Methylene di-o-toluidine
4,4'-Methylenebis(2-methylaniline) [ACD/IUPAC Name]
4,4'-Methylene-bis(2-methylaniline)
4,4'-Méthylènebis(2-méthylaniline) [French] [ACD/IUPAC Name]
More...

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

398069 [DBID]
OM5XWD3S2I [DBID]
46106_RIEDEL [DBID]
AIDS019174 [DBID]
AIDS-019174 [DBID]
BRN 0398069 [DBID]
CCRIS 391 [DBID]
EU-0000098 [DBID]
NSC 37146 [DBID]
NSC37146 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 238.9±26.8 °C
Index of Refraction: 1.634
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 39.54
ACD/KOC (pH 5.5): 431.21
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.96
ACD/KOC (pH 7.4): 643.03
Polar Surface Area: 52 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 205.9±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  50.73
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-011  atm-m3/mole
   Group Method:   1.81E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.342E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -8.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3363
   Biowin2 (Non-Linear Model)     :   0.0921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2046  (months      )
   Biowin4 (Primary Survey Model) :   3.0989  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2000
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1575
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 11.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2060 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0839 (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 = 1.823 (BCF = 66.47)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.866E+007  hours   (2.028E+006 days)
    Half-Life from Model Lake : 5.309E+008  hours   (2.212E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       9.47e-005       1.28         1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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