ChemSpider 2D Image | MFCD02076108 | C20H21N5O

MFCD02076108

  • Molecular FormulaC20H21N5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5261290
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-5-carboxylic acid, 3-[4-(2-methylpropyl)phenyl]-, 2-[(1E)-3-pyridinylmethylene]hydrazide [ACD/Index Name]
3-(4-Isobutylphenyl)-N'-[(E)-3-pyridinylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(4-Isobutylphenyl)-N'-[(E)-3-pyridinylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Isobutylphényl)-N'-[(E)-3-pyridinylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(4-isobutylphenyl)-N'-[(E)-3-pyridinylmethylidene]-1H-pyrazole-5-carbohydrazide
3-(4-Isobutylphenyl)-N'-[(E)-pyridin-3-ylmethylene]-1H-pyrazole-5-carbohydrazide
MFCD02076108
1285532-92-4 [RN]
3-(4-Isobutylphenyl)-N'-(3-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-[4-(2-methylpropyl)phenyl]-N'-[(E)-pyridin-3-ylmethylidene]-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) =  3.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  587.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  253.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.92E-013  (Modified Grain method)
        Subcooled liquid VP: 1.52E-010 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):  169.9
           log Kow used: 3.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  141.43 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.50E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.324E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.37  (KowWin est)
      Log Kaw used:  -14.459  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.829
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4822
       Biowin2 (Non-Linear Model)     :   0.0481
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1424  (months      )
       Biowin4 (Primary Survey Model) :   3.2592  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3963
       Biowin6 (MITI Non-Linear Model):   0.0011
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2046
     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):  2.03E-008 Pa (1.52E-010 mm Hg)
      Log Koa (Koawin est  ): 17.829
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  148 
           Octanol/air (Koa) model:  1.66E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.6753 E-12 cm3/molecule-sec
          Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.008 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.464E+005
          Log Koc:  5.166 
    
     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 = 1.894 (BCF = 78.42)
           log Kow used: 3.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.284E+013  hours   (5.349E+011 days)
        Half-Life from Model Lake : 1.401E+014  hours   (5.836E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.40  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.23  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       4.15e-006       6.01         1000       
       Water     9.47            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.587           1.3e+004     0          
         Persistence Time: 2.8e+003 hr
    
    
    
    
                        

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