ChemSpider 2D Image | N'-[(E)-(4-Methoxyphenyl)methylene]-1,3-dimethyl-4-nitro-1H-pyrazole-5-carbohydrazide | C14H15N5O4

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

  • Molecular FormulaC14H15N5O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267506

  • Double-bond stereo - Double-bond stereo

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

1H-Pyrazole-5-carboxylic acid, 1,3-dimethyl-4-nitro-, 2-[(1E)-(4-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-Methoxyphenyl)methylen]-1,3-dimethyl-4-nitro-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Methoxyphenyl)methylene]-1,3-dimethyl-4-nitro-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Méthoxyphényl)méthylène]-1,3-diméthyl-4-nitro-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
2,5-Dimethyl-4-nitro-2H-pyrazole-3-carboxylic acid (4-methoxy-benzylidene)-hydrazide
492422-60-3 [RN]
4-nitro-N'-(4-methoxybenzylidene)-1,3-dimethyl-1H-pyrazole-5-carbohydrazide
MFCD02607036
N-[(1E)-2-(4-methoxyphenyl)-1-azavinyl](1,3-dimethyl-4-nitropyrazol-5-yl)carboxamide
N'-[(E)-(4-methoxyphenyl)methylidene]-1,3-dimethyl-4-nitro-1H-pyrazole-5-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40710170 [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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  106.2
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.352E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -13.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4780
   Biowin2 (Non-Linear Model)     :   0.2350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1954  (months      )
   Biowin4 (Primary Survey Model) :   3.2902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1588
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0795
 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):  2.65E-006 Pa (1.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4190 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  995
      Log Koc:  2.998 

 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 = 0.717 (BCF = 5.21)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.794E+011  hours   (2.414E+010 days)
    Half-Life from Model Lake : 6.321E+012  hours   (2.634E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       9.04e-007       3.65         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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