ChemSpider 2D Image | 4,4'-Methylenedibenzene-1,2-diamine | C13H16N4

4,4'-Methylenedibenzene-1,2-diamine

  • Molecular FormulaC13H16N4
  • Average mass228.293 Da
  • Monoisotopic mass228.137497 Da
  • ChemSpider ID403910

More details:

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

1,2-Benzenediamine, 4,4'-methylenebis- [ACD/Index Name]
4,4'-Methylendi(1,2-benzoldiamin) [German] [ACD/IUPAC Name]
4,4'-Methylenedi(1,2-benzenediamine) [ACD/IUPAC Name]
4,4'-Méthylènedi(1,2-benzènediamine) [French] [ACD/IUPAC Name]
4,4'-Methylenedibenzene-1,2-diamine
1779-05-1 [RN]
2-AMINO-4-(3,4-DIAMINOBENZYL)PHENYLAMINE
3,3,4,4-TETRAAMINODIPHENYLMETHANE(TADM)
3,4,3',4'-tetraaminodiphenylmethane
4,4'-Methlenedi-o-phenylenediamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS019370 [DBID]
AIDS-019370 [DBID]
ZINC00236206 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 492.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 288.2±24.3 °C
    Index of Refraction: 1.750
    Molar Refractivity: 72.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 8
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 34.64
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.49
    ACD/KOC (pH 7.4): 46.15
    Polar Surface Area: 104 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 73.8±3.0 dyne/cm
    Molar Volume: 178.0±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-009  (Modified Grain method)
    Subcooled liquid VP: 4.25E-007 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):  1.569e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.128 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-018  atm-m3/mole
   Group Method:   2.62E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -15.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2415
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0800  (months      )
   Biowin4 (Primary Survey Model) :   3.0163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6042
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9696
 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):  5.67E-005 Pa (4.25E-007 mm Hg)
  Log Koa (Koawin est  ): 15.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  1.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.657 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.733 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.376E+014  hours   (1.407E+013 days)
    Half-Life from Model Lake : 3.683E+015  hours   (1.535E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.09e-010       1.28         1000       
   Water     47.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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