ChemSpider 2D Image | MFCD00031164 | C19H15N3O2

MFCD00031164

  • Molecular FormulaC19H15N3O2
  • Average mass317.341 Da
  • Monoisotopic mass317.116425 Da
  • ChemSpider ID271238

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenediamine, N1-[(1E)-(3-nitrophenyl)methylene]-N4-phenyl- [ACD/Index Name]
32600-50-3 [RN]
4-[(E)-(3-Nitrobenzyliden)amino]-N-phenylanilin [German] [ACD/IUPAC Name]
4-[(E)-(3-Nitrobenzylidene)amino]-N-phenylaniline [ACD/IUPAC Name]
4-[(E)-(3-Nitrobenzylidène)amino]-N-phénylaniline [French] [ACD/IUPAC Name]
MFCD00031164
N-[(E)-(3-Nitrophenyl)methylene]-N'-phenylbenzene-1,4-diamine
(4-anilinophenyl)(3-nitrobenzylidene)amine
(E)-N1-(3-nitrobenzylidene)-N4-phenylbenzene-1,4-diamine
{4-[(1E)-2-(3-nitrophenyl)-1-azavinyl]phenyl}phenylamine
More...

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

NSC204480 [DBID]
ZINC00286717 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.7±25.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 94.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 722.26
    ACD/KOC (pH 5.5): 3824.83
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 753.18
    ACD/KOC (pH 7.4): 3988.58
    Polar Surface Area: 70 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 267.7±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-017  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  149.1
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -18.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.1652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3048
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8688
 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):  4.65E-012 Pa (3.49E-014 mm Hg)
  Log Koa (Koawin est  ): 20.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E+005 
       Octanol/air (Koa) model:  3.78E+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 = 201.9400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 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    :  1.173E+006
      Log Koc:  6.069 

 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 = 0.930 (BCF = 8.513)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.998E+016  hours   (2.083E+015 days)
    Half-Life from Model Lake : 5.453E+017  hours   (2.272E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       9.17e-006       1.27         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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