ChemSpider 2D Image | N-{4-[(E)-{(4E)-4-[(4-Aminophenyl)imino]-2,5-cyclohexadien-1-ylidene}amino]phenyl}-N'-phenyl-1,4-benzenediamine | C30H25N5

N-{4-[(E)-{(4E)-4-[(4-Aminophenyl)imino]-2,5-cyclohexadien-1-ylidene}amino]phenyl}-N'-phenyl-1,4-benzenediamine

  • Molecular FormulaC30H25N5
  • Average mass455.553 Da
  • Monoisotopic mass455.210999 Da
  • ChemSpider ID9234660
  • Double-bond stereo - Double-bond stereo


More details:






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

1,4-Benzenediamine, N1-[(1E,4E)-4-[(4-aminophenyl)imino]-2,5-cyclohexadien-1-ylidene]-N4-[4-(phenylamino)phenyl]- [ACD/Index Name]
N-{4-[(E)-{(4E)-4-[(4-Aminophenyl)imino]-2,5-cyclohexadien-1-yliden}amino]phenyl}-N'-phenyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N-{4-[(E)-{(4E)-4-[(4-Aminophenyl)imino]-2,5-cyclohexadien-1-ylidene}amino]phenyl}-N'-phenyl-1,4-benzenediamine [ACD/IUPAC Name]
N-{4-[(E)-{(4E)-4-[(4-Aminophényl)imino]-2,5-cyclohexadién-1-ylidène}amino]phényl}-N'-phényl-1,4-benzènediamine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.0±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 142.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1153.35
ACD/KOC (pH 5.5): 4327.39
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2495.75
ACD/KOC (pH 7.4): 9364.07
Polar Surface Area: 75 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 388.0±7.0 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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
    Subcooled liquid VP: 8.57E-012 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):  0.003631
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.410E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -13.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0425
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8096  (months      )
   Biowin4 (Primary Survey Model) :   2.8702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9518
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6956
 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):  1.14E-009 Pa (8.57E-012 mm Hg)
  Log Koa (Koawin est  ): 20.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+003 
       Octanol/air (Koa) model:  5.35E+007 
   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 = 312.8000 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.620 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   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    :  9.716E+008
      Log Koc:  8.987 

 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 = 4.329 (BCF = 2.135e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.28E+012  hours   (1.367E+011 days)
    Half-Life from Model Lake : 3.578E+013  hours   (1.491E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.000176        0.812        1000       
   Water     1.57            1.44e+003    1000       
   Soil      44.6            2.88e+003    1000       
   Sediment  53.8            1.3e+004     0          
     Persistence Time: 5.83e+003 hr




                    

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