ChemSpider 2D Image | N,N,N',N'-Tetrakis(4-aminophenyl)-1,4-benzenediamine | C30H28N6

N,N,N',N'-Tetrakis(4-aminophenyl)-1,4-benzenediamine

  • Molecular FormulaC30H28N6
  • Average mass472.583 Da
  • Monoisotopic mass472.237549 Da
  • ChemSpider ID69232

More details:

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

1,4-Benzenediamine, N1,N1,N4,N4-tetrakis(4-aminophenyl)- [ACD/Index Name]
3283-07-6 [RN]
N,N,N',N'-Tetrakis(4-aminophenyl)-1,4-benzenediamine [ACD/IUPAC Name]
N,N,N',N'-Tétrakis(4-aminophényl)-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N,N',N'-Tetrakis(4-aminophenyl)-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetrakis(4-aminophenyl)-1,4-phenylenediamine
N,N,N',N'-Tetrakis(4-aminophenyl)benzene-1,4-diamine
N1-(4-aminophenyl)-N1-{4-[bis(4-aminophenyl)amino]phenyl}benzene-1,4-diamine
[3283-07-6] [RN]
1,4-Benzenediamine, N,N,N',N'-tetrakis(4-aminophenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06.07.3283 [DBID]
3283-07-06 [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: 765.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.5±3.0 kJ/mol
    Flash Point: 409.3±27.7 °C
    Index of Refraction: 1.776
    Molar Refractivity: 150.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 8
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 1.36
    ACD/KOC (pH 5.5): 11.20
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 125.33
    ACD/KOC (pH 7.4): 1030.51
    Polar Surface Area: 111 Å2
    Polarizability: 59.8±0.5 10-24cm3
    Surface Tension: 72.3±3.0 dyne/cm
    Molar Volume: 360.9±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-017  (Modified Grain method)
    Subcooled liquid VP: 6.23E-014 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):  0.1698
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -20.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8230
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1054  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1564  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.3299
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3335
 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):  8.31E-012 Pa (6.23E-014 mm Hg)
  Log Koa (Koawin est  ): 24.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+005 
       Octanol/air (Koa) model:  2E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.373E+009
      Log Koc:  9.138 

 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 = 2.726 (BCF = 532.3)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.503E+019  hours   (6.261E+017 days)
    Half-Life from Model Lake : 1.639E+020  hours   (6.831E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       4.78e-009       1.28         1000       
   Water     3.63            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  4.89            3.89e+004    0          
     Persistence Time: 8.52e+003 hr

    Click to predict properties on the Chemicalize site


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