ChemSpider 2D Image | 2-Methyl-4-nitro-N-[(E)-(4-nitrophenyl)methylene]aniline | C14H11N3O4

2-Methyl-4-nitro-N-[(E)-(4-nitrophenyl)methylene]aniline

  • Molecular FormulaC14H11N3O4
  • Average mass285.255 Da
  • Monoisotopic mass285.074951 Da
  • ChemSpider ID477290

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(2-Methyl-4-nitrophenyl)-1-(4-nitrophenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(2-Methyl-4-nitrophenyl)-1-(4-nitrophenyl)methanimine [ACD/IUPAC Name]
(E)-N-(2-Méthyl-4-nitrophényl)-1-(4-nitrophényl)méthanimine [French] [ACD/IUPAC Name]
2-Methyl-4-nitro-N-[(E)-(4-nitrophenyl)methylene]aniline
Benzenamine, 2-methyl-4-nitro-N-[(1E)-(4-nitrophenyl)methylene]- [ACD/Index Name]
N-(2-methyl-4-nitrophenyl)-N-[(E)-(4-nitrophenyl)methylidene]amine
(1E)-1-(2-methyl-4-nitrophenyl)-2-(4-nitrophenyl)-1-azaethene
(1E)-N-(2-METHYL-4-NITROPHENYL)-1-(4-NITROPHENYL)METHANIMINE
(2-methyl-4-nitrophenyl)(4-nitrobenzylidene)amine
(2-Methyl-4-nitro-phenyl)-(4-nitro-benzylidene)-amine
More...

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

A0756/0035333 [DBID]
EU-0084264 [DBID]
ZINC04412208 [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: 490.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 250.4±27.3 °C
Index of Refraction: 1.624
Molar Refractivity: 76.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 175.07
ACD/KOC (pH 5.5): 1403.77
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 175.07
ACD/KOC (pH 7.4): 1403.77
Polar Surface Area: 104 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 215.6±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-015  (Modified Grain method)
    Subcooled liquid VP: 5.73E-013 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):  585.9
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -16.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3609
   Biowin2 (Non-Linear Model)     :   0.0480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3221  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2471
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8224
 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):  7.64E-011 Pa (5.73E-013 mm Hg)
  Log Koa (Koawin est  ): 17.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+004 
       Octanol/air (Koa) model:  1.94E+005 
   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 =   3.8480 E-12 cm3/molecule-sec
      Half-Life =     2.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.356 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    :  3.277E+004
      Log Koc:  4.516 

 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 = 0.211 (BCF = 1.627)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.117E+015  hours   (8.82E+013 days)
    Half-Life from Model Lake : 2.309E+016  hours   (9.621E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.53e-005       66.7         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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