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ChemSpider 2D Image | MFCD00161080 | C13H10N2O2

MFCD00161080

  • Molecular FormulaC13H10N2O2
  • Average mass226.231 Da
  • Monoisotopic mass226.074234 Da
  • ChemSpider ID120392

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-Nitrobenzylidene)aniline
(4-Nitro-benzylidene)-phenyl-amine
(E)-1-(4-Nitrophenyl)-N-phenylmethanimin [German] [ACD/IUPAC Name]
(E)-1-(4-Nitrophenyl)-N-phenylmethanimine [ACD/IUPAC Name]
(E)-1-(4-Nitrophényl)-N-phénylméthanimine [French] [ACD/IUPAC Name]
(p-Nitrobenzylidene)aniline
4-Nitrobenzalaniline
4-Nitrobenzylideneaniline
785-80-8 [RN]
Aniline, N- (p-nitrobenzylidene)-
More...

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

A2252/0094866 [DBID]
EU-0001203 [DBID]
NSC403941 [DBID]
ZINC00085231 [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: 382.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 185.2±23.2 °C
Index of Refraction: 1.593
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 152.25
ACD/KOC (pH 5.5): 1270.19
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 152.26
ACD/KOC (pH 7.4): 1270.30
Polar Surface Area: 58 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 195.0±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-013  (Modified Grain method)
    Subcooled liquid VP: 7E-011 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):  6295
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.812E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7675
   Biowin2 (Non-Linear Model)     :   0.8293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0910
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2092
 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):  9.33E-009 Pa (7E-011 mm Hg)
  Log Koa (Koawin est  ): 15.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  321 
       Octanol/air (Koa) model:  371 
   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 =   5.0680 E-12 cm3/molecule-sec
      Half-Life =     2.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.326 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    :  1.719E+004
      Log Koc:  4.235 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.248E+012  hours   (3.437E+011 days)
    Half-Life from Model Lake : 8.998E+013  hours   (3.749E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.6e-005        50.7         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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