ChemSpider 2D Image | MFCD01654931 | C15H16N4O2

MFCD01654931

  • Molecular FormulaC15H16N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5262022
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-3-carboxylic acid, 5-cyclopropyl-, 2-[(1E)-(4-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
1H-Pyrazole-5-carboxylic acid, 3-cyclopropyl-, 2-[(1E)-(4-methoxyphenyl)methylene]hydrazide
3-Cyclopropyl-N'-[(E)-(4-methoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
3-cyclopropyl-N'-[(E)-(4-methoxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
5-Cyclopropyl-N'-[(E)-(4-methoxyphenyl)methylen]-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-Cyclopropyl-N'-[(E)-(4-methoxyphenyl)methylene]-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-Cyclopropyl-N'-[(E)-(4-méthoxyphényl)méthylène]-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01654931
(e)-3-cyclopropyl-n-(4-methoxybenzylidene)-1h-pyrazole-5-carbohydrazide
(E)-3-cyclopropyl-N'-(4-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    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) =  2.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  505.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.91E-010  (Modified Grain method)
        Subcooled liquid VP: 2.02E-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):  173.9
           log Kow used: 2.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  260.58 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.66E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.109E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.27  (KowWin est)
      Log Kaw used:  -12.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.438
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7988
       Biowin2 (Non-Linear Model)     :   0.8578
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4379  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4461  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1230
       Biowin6 (MITI Non-Linear Model):   0.0606
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1691
     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):  2.69E-006 Pa (2.02E-008 mm Hg)
      Log Koa (Koawin est  ): 14.438
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.11 
           Octanol/air (Koa) model:  67.3 
       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 =  70.2622 E-12 cm3/molecule-sec
          Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.827 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1862
          Log Koc:  3.270 
    
     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 = 1.049 (BCF = 11.19)
           log Kow used: 2.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.947E+010  hours   (2.478E+009 days)
        Half-Life from Model Lake : 6.488E+011  hours   (2.703E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.59  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.49  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       9.21e-006       3.65         1000       
       Water     18.7            900          1000       
       Soil      81.2            1.8e+003     1000       
       Sediment  0.104           8.1e+003     0          
         Persistence Time: 1.55e+003 hr
    
    
    
    
                        

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