ChemSpider 2D Image | 4,4'-Methylenebis(6-methyl-1,3-benzenediamine) | C15H20N4

4,4'-Methylenebis(6-methyl-1,3-benzenediamine)

  • Molecular FormulaC15H20N4
  • Average mass256.346 Da
  • Monoisotopic mass256.168793 Da
  • ChemSpider ID60164

More details:






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

1,3-Benzenediamine, 4,4'-methylenebis[6-methyl- [ACD/Index Name]
4,4'-Methylenbis(6-methyl-1,3-benzoldiamin) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(6-methyl-1,3-benzenediamine) [ACD/IUPAC Name]
4,4'-Méthylènebis(6-méthyl-1,3-benzènediamine) [French] [ACD/IUPAC Name]
0-13-00-00342 [Beilstein]
1,3-Benzenediamine, 4,4'-methylenebis(6-methyl- (9CI)
4,4',6,6'-Tetraamino-3, 3'-dimethyldiphenylmethane
4,4',6,6'-Tetraamino-3,3'-dimethyldiphenylmethane
4,4'-methanediylbis(6-methylbenzene-1,3-diamine)
4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3366624 [DBID]
NCGC00013073 [DBID]
NCI60_041537 [DBID]
NCIStruc1_000036 [DBID]
NCIStruc2_000228 [DBID]
NSC 37147 [DBID]
NSC37147 [DBID]
NSC7215 [DBID]
NSC-7215 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 524.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 307.5±25.6 °C
    Index of Refraction: 1.709
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 8
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.11
    ACD/KOC (pH 5.5): 30.36
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.33
    ACD/KOC (pH 7.4): 63.55
    Polar Surface Area: 104 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 210.5±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) =  0.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  475.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.54E-009  (Modified Grain method)
        Subcooled liquid VP: 1.12E-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):  1.113e+004
           log Kow used: 0.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.7095 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Anilines (amino-meta)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.12E-018  atm-m3/mole
       Group Method:   3.01E-018  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.667E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.34  (KowWin est)
      Log Kaw used:  -15.428  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.768
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1455
       Biowin2 (Non-Linear Model)     :   0.0015
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8683  (months      )
       Biowin4 (Primary Survey Model) :   2.8388  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6212
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5222
     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):  1.49E-005 Pa (1.12E-007 mm Hg)
      Log Koa (Koawin est  ): 15.768
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.201 
           Octanol/air (Koa) model:  1.44E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.879 
           Mackay model           :  0.941 
           Octanol/air (Koa) model:  1 
    
     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): 0.91 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.699E+004
          Log Koc:  4.568 
    
     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: 0.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.01E-018 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.114E+014  hours   (1.298E+013 days)
        Half-Life from Model Lake : 3.397E+015  hours   (1.416E+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       3.96e-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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