ChemSpider 2D Image | N'-[(E)-(2,5-Dimethoxyphenyl)methylene]-1,3-dimethyl-4-nitro-1H-pyrazole-5-carbohydrazide | C15H17N5O5

N'-[(E)-(2,5-Dimethoxyphenyl)methylene]-1,3-dimethyl-4-nitro-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC15H17N5O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267444

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 1,3-dimethyl-4-nitro-, 2-[(1E)-(2,5-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2,5-Dimethoxyphenyl)methylen]-1,3-dimethyl-4-nitro-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2,5-Dimethoxyphenyl)methylene]-1,3-dimethyl-4-nitro-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,5-Diméthoxyphényl)méthylène]-1,3-diméthyl-4-nitro-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
2,5-Dimethyl-4-nitro-2H-pyrazole-3-carboxylic acid (2,5-dimethoxy-benzylidene)-hydrazide
515174-85-3 [RN]
DJLXDMVBBOHZDA-LZYBPNLTSA-N
MFCD02607836
N'-(2,5-dimethoxybenzylidene)-4-nitro-1,3-dimethyl-1H-pyrazole-5-carbohydrazide
N-[(1E)-2-(2,5-dimethoxyphenyl)-1-azavinyl](1,3-dimethyl-4-nitropyrazol-5-yl)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40709027 [DBID]

    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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-011  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  59.94
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.59 mg/L

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

 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]:  2.630E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5956
   Biowin2 (Non-Linear Model)     :   0.6551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.3240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0607
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1144
 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):  6.63E-007 Pa (4.97E-009 mm Hg)
  Log Koa (Koawin est  ): 16.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53 
       Octanol/air (Koa) model:  4.67E+003 
   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 =  89.5018 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  723
      Log Koc:  2.859 

 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 = 0.779 (BCF = 6.013)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+013  hours   (4.249E+011 days)
    Half-Life from Model Lake : 1.112E+014  hours   (4.635E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       2.15e-007       2.87         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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