ChemSpider 2D Image | N-[(E)-(3,4-Dimethoxyphenyl)methylene]-2-methyl-5-nitroaniline | C16H16N2O4

N-[(E)-(3,4-Dimethoxyphenyl)methylene]-2-methyl-5-nitroaniline

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID604240

  • Double-bond stereo - Double-bond stereo

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

(E)-1-(3,4-Dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(3,4-Dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)methanimine [ACD/IUPAC Name]
(E)-1-(3,4-Diméthoxyphényl)-N-(2-méthyl-5-nitrophényl)méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(3,4-dimethoxyphenyl)methylene]-2-methyl-5-nitro- [ACD/Index Name]
N-[(E)-(3,4-Dimethoxyphenyl)methylene]-2-methyl-5-nitroaniline
(1E)-1-(3,4-dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)methanimine
(3,4-dimethoxybenzylidene)(2-methyl-5-nitrophenyl)amine
(3,4-Dimethoxy-benzylidene)-(2-methyl-5-nitro-phenyl)-amine
(E)-N-(3,4-dimethoxybenzylidene)-2-methyl-5-nitroaniline
[(1E)-(3,4-dimethoxyphenyl)methylene](2-methyl-5-nitrophenyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00065493 [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: 465.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 235.0±28.7 °C
    Index of Refraction: 1.561
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 135.98
    ACD/KOC (pH 5.5): 1170.65
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.34
    ACD/KOC (pH 7.4): 1173.71
    Polar Surface Area: 77 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 253.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-007  (Modified Grain method)
    Subcooled liquid VP: 3.87E-006 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):  7.102
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6180
   Biowin2 (Non-Linear Model)     :   0.7874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1748  (months      )
   Biowin4 (Primary Survey Model) :   3.3918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1034
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0924
 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):  0.000516 Pa (3.87E-006 mm Hg)
  Log Koa (Koawin est  ): 11.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00581 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5637 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.054E+004
      Log Koc:  4.313 

 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 = 2.218 (BCF = 165)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.764E+005  hours   (2.818E+004 days)
    Half-Life from Model Lake : 7.379E+006  hours   (3.075E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00836         5.28         1000       
   Water     9.06            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.62            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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