ChemSpider 2D Image | 4-Chloro-1-methyl-N'-[(E)-(4-nitrophenyl)methylene]-1H-pyrazole-5-carbohydrazide | C12H10ClN5O3

4-Chloro-1-methyl-N'-[(E)-(4-nitrophenyl)methylene]-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC12H10ClN5O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267422

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 4-chloro-1-methyl-, 2-[(1E)-(4-nitrophenyl)methylene]hydrazide [ACD/Index Name]
4-Chlor-1-methyl-N'-[(E)-(4-nitrophenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
4-Chloro-1-methyl-N'-[(E)-(4-nitrophenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
4-Chloro-1-méthyl-N'-[(E)-(4-nitrophényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
4-chloro-1-methyl-N'-[(E)-(4-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
4-CHLORO-1-METHYL-N`-[(1E)-(4-NITROPHENYL)METHYLIDENE]-1H-PYRAZOLE-5-CARBOHYDRAZIDE
4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid (4-nitro-benzylidene)-hydrazide
4-chloro-2-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
4-CHLORO-2-METHYL-N`-[(1E)-(4-NITROPHENYL)METHYLIDENE]PYRAZOLE-3-CARBOHYDRAZIDE
4-chloro-N'-{4-nitrobenzylidene}-1-methyl-1H-pyrazole-5-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40708779 [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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-010  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  117.2
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  579.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1136
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1430  (months      )
   Biowin4 (Primary Survey Model) :   3.1301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3529
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3039
 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):  6.93E-006 Pa (5.2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  21.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2398 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1369
      Log Koc:  3.136 

 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 = 0.729 (BCF = 5.362)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.034E+010  hours   (2.098E+009 days)
    Half-Life from Model Lake : 5.492E+011  hours   (2.288E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       3.83e-006       8.22         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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