ChemSpider 2D Image | 1,4-Benzenediamine, N,N'-bis[(4-nitrophenyl)methylene]- | C20H14N4O4

1,4-Benzenediamine, N,N'-bis[(4-nitrophenyl)methylene]-

  • Molecular FormulaC20H14N4O4
  • Average mass374.350 Da
  • Monoisotopic mass374.101501 Da
  • ChemSpider ID1178401

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-1,4-Phenylenbis[1-(4-nitrophenyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-1,4-Phenylenebis[1-(4-nitrophenyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-1,4-Phénylènebis[1-(4-nitrophényl)méthanimine] [French] [ACD/IUPAC Name]
1,4-Benzenediamine, N,N'-bis[(4-nitrophenyl)methylene]-
1,4-Benzenediamine, N1,N4-bis[(1E)-(4-nitrophenyl)methylene]- [ACD/Index Name]
N,N'-Bis[(E)-(4-nitrophenyl)methylene]benzene-1,4-diamine
(1E)-1-(4-NITROPHENYL)-N-{4-[(E)-[(4-NITROPHENYL)METHYLIDENE]AMINO]PHENYL}METHANIMINE
(1E)-1-{4-[(1E)-2-(4-nitrophenyl)-1-azavinyl]phenyl}-2-(4-nitrophenyl)-1-azaethene
(N1E,N4E)-N1,N4-bis(4-nitrobenzylidene)benzene-1,4-diamine
1033942-40-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0756/0035340 [DBID]
EU-0017518 [DBID]
ZINC01829972 [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: 606.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 320.6±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 104.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 339.12
    ACD/KOC (pH 5.5): 2251.81
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 339.93
    ACD/KOC (pH 7.4): 2257.22
    Polar Surface Area: 116 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 56.6±7.0 dyne/cm
    Molar Volume: 289.0±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-019  (Modified Grain method)
    Subcooled liquid VP: 3.54E-016 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):  47.02
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.393E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -18.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2638
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2001  (months      )
   Biowin4 (Primary Survey Model) :   3.1978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5223
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8947
 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):  4.72E-014 Pa (3.54E-016 mm Hg)
  Log Koa (Koawin est  ): 20.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E+007 
       Octanol/air (Koa) model:  5.37E+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 =   6.7936 E-12 cm3/molecule-sec
      Half-Life =     1.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.893 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    :  2.495E+006
      Log Koc:  6.397 

 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 = 0.720 (BCF = 5.254)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+017  hours   (6.106E+015 days)
    Half-Life from Model Lake : 1.599E+018  hours   (6.662E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000338        37.8         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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