ChemSpider 2D Image | 2-{(E)-[(4-Anilinophenyl)imino]methyl}-4-nitrophenol | C19H15N3O3

2-{(E)-[(4-Anilinophenyl)imino]methyl}-4-nitrophenol

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID12524838

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(E)-[(4-Anilinophenyl)imino]methyl}-4-nitrophenol [ACD/IUPAC Name]
2-{(E)-[(4-Anilinophenyl)imino]methyl}-4-nitrophenol [German] [ACD/IUPAC Name]
2-{(E)-[(4-Anilinophényl)imino]méthyl}-4-nitrophénol [French] [ACD/IUPAC Name]
Phenol, 4-nitro-2-[(E)-[[4-(phenylamino)phenyl]imino]methyl]- [ACD/Index Name]
(E)-4-nitro-2-(((4-(phenylamino)phenyl)imino)methyl)phenol
2-{(1E)-2-[4-(phenylamino)phenyl]-2-azavinyl}-4-nitrophenol
316136-89-7 [RN]
4-NITRO-2-[(1E)-{[4-(PHENYLAMINO)PHENYL]IMINO}METHYL]PHENOL
4-Nitro-2-[(4-phenylamino-phenylimino)-methyl]-phenol
4-nitro-2-[(E)-{[4-(phenylamino)phenyl]imino}methyl]phenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 568.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 297.5±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 95.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 726.58
    ACD/KOC (pH 5.5): 3287.51
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 26.34
    ACD/KOC (pH 7.4): 119.19
    Polar Surface Area: 90 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 264.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-011  (Modified Grain method)
    Subcooled liquid VP: 4.76E-009 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):  5.033
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.453E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2940
   Biowin2 (Non-Linear Model)     :   0.0313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2364  (months      )
   Biowin4 (Primary Survey Model) :   3.1946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4718
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4690
 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):  6.35E-007 Pa (4.76E-009 mm Hg)
  Log Koa (Koawin est  ): 16.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73 
       Octanol/air (Koa) model:  1.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.529E+005
      Log Koc:  5.656 

 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 = 2.699 (BCF = 500.6)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+011  hours   (5.652E+009 days)
    Half-Life from Model Lake :  1.48E+012  hours   (6.166E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       9.12e-006       1.27         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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