ChemSpider 2D Image | (2E)-2-(4,5-Dimethoxy-2-nitrobenzylidene)-N-phenylhydrazinecarboxamide | C16H16N4O5

(2E)-2-(4,5-Dimethoxy-2-nitrobenzylidene)-N-phenylhydrazinecarboxamide

  • Molecular FormulaC16H16N4O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5280260

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4,5-Dimethoxy-2-nitrobenzyliden)-N-phenylhydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-(4,5-Dimethoxy-2-nitrobenzylidene)-N-phenylhydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-(4,5-Diméthoxy-2-nitrobenzylidène)-N-phénylhydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-[(4,5-dimethoxy-2-nitrophenyl)methylene]-N-phenyl-, (2E)- [ACD/Index Name]
{[(1E)-2-(4,5-dimethoxy-2-nitrophenyl)-1-azavinyl]amino}-N-benzamide
1-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-phenylurea
2-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylidene]-N-phenyl-1-hydrazinecarboxamide
304478-37-3 [RN]
4,5-dimethoxy-2-nitrobenzaldehyde N-phenylsemicarbazone
MFCD00556413

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-008 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):  11.95
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.232E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -13.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6705
   Biowin2 (Non-Linear Model)     :   0.8706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1744  (months      )
   Biowin4 (Primary Survey Model) :   3.4017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0608
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4022
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 16.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  5.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7726 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2576
      Log Koc:  3.411 

 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 = 1.427 (BCF = 26.72)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+012  hours   (7.545E+010 days)
    Half-Life from Model Lake : 1.975E+013  hours   (8.231E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       2.66e-007       4.86         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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