ChemSpider 2D Image | 4,4'-Methylenebis(N-methylaniline) | C15H18N2

4,4'-Methylenebis(N-methylaniline)

  • Molecular FormulaC15H18N2
  • Average mass226.317 Da
  • Monoisotopic mass226.147003 Da
  • ChemSpider ID14963

More details:






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

1807-55-2 [RN]
217-309-3 [EINECS]
4,4'-Methylenbis(N-methylanilin) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(N-methylaniline) [ACD/IUPAC Name]
4,4'-Méthylènebis(N-méthylaniline) [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-methylenebis[N-methyl- [ACD/Index Name]
N,N'-DIMETHYL-P-METHYLENEDIANILINE
2-13-00-00111 [Beilstein]
2-13-00-00111 (Beilstein Handbook Reference) [Beilstein]
4,4'-METHYLENEBIS(N-METHYLANILINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7AUF08SV1M [DBID]
BRN 2109030 [DBID]
HSDB 2631 [DBID]
UNII:7AUF08SV1M [DBID]
UNII-7AUF08SV1M [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 245.7±17.7 °C
Index of Refraction: 1.639
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 107.88
ACD/KOC (pH 5.5): 845.85
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 187.86
ACD/KOC (pH 7.4): 1472.94
Polar Surface Area: 24 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 207.7±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):  348.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000141 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) =  21.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -7.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2270
   Biowin2 (Non-Linear Model)     :   0.0310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2657
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7639
 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):  0.0188 Pa (0.000141 mm Hg)
  Log Koa (Koawin est  ): 11.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00016 
       Octanol/air (Koa) model:  0.0396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00573 
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.76 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4053 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.043E+004
      Log Koc:  4.018 

 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:  2.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.048E+006  hours   (1.27E+005 days)
    Half-Life from Model Lake : 3.325E+007  hours   (1.385E+006 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       0.00214         2.39         1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.525           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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