ChemSpider 2D Image | 4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N'-[(E)-(6-methyl-2-pyridinyl)methylene]benzohydrazide | C20H21N5O

4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N'-[(E)-(6-methyl-2-pyridinyl)methylene]benzohydrazide

  • Molecular FormulaC20H21N5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267375
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N'-[(E)-(6-methyl-2-pyridinyl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N'-[(E)-(6-methyl-2-pyridinyl)methylene]benzohydrazide [ACD/IUPAC Name]
4-[(3,5-Diméthyl-1H-pyrazol-1-yl)méthyl]-N'-[(E)-(6-méthyl-2-pyridinyl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-, 2-[(1E)-(6-methyl-2-pyridinyl)methylene]hydrazide [ACD/Index Name]
4-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid (6-methyl-pyridin-2-ylmethylene)-hydrazide
4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-[(E)-(6-methylpyridin-2-yl)methylidene]benzohydrazide
4-[(3,5-DIMETHYLPYRAZOL-1-YL)METHYL]-N-[(6-METHYLPYRIDIN-2-YL)METHYLIDENEAMINO]BENZAMIDE
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]benzamide
957477-73-5 [RN]
JHLUOFPQWVQRJH-CIAFOILYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40708124 [DBID]

    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) =  3.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  539.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
        Subcooled liquid VP: 2.79E-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):  117.9
           log Kow used: 3.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  142.46 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.93E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.630E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.56  (KowWin est)
      Log Kaw used:  -13.392  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.952
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5916
       Biowin2 (Non-Linear Model)     :   0.1381
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9927  (months      )
       Biowin4 (Primary Survey Model) :   3.1222  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2303
       Biowin6 (MITI Non-Linear Model):   0.0026
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3759
     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):  3.72E-007 Pa (2.79E-009 mm Hg)
      Log Koa (Koawin est  ): 16.952
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.06 
           Octanol/air (Koa) model:  2.2E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 208.7820 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.615 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.286E+005
          Log Koc:  5.109 
    
     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 = 2.038 (BCF = 109)
           log Kow used: 3.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.099E+012  hours   (4.579E+010 days)
        Half-Life from Model Lake : 1.199E+013  hours   (4.995E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.47  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.27  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       2.32e-006       1.23         1000       
       Water     9.09            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.911           1.3e+004     0          
         Persistence Time: 2.84e+003 hr
    
    
    
    
                        

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