ChemSpider 2D Image | N'-[(E)-3-Pyridinylmethylene]-1H-pyrazole-5-carbohydrazide | C10H9N5O

N'-[(E)-3-Pyridinylmethylene]-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC10H9N5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272017
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-5-carboxylic acid, 2-[(1E)-3-pyridinylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-3-Pyridinylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-3-Pyridinylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-3-Pyridinylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-Pyridin-3-ylmethylene]-1H-pyrazole-5-carbohydrazide
2H-Pyrazole-3-carboxylic acid pyridin-3-ylmethylene-hydrazide
300730-87-4 [RN]
c10h9n5o
N'-[(E)-pyridin-3-ylmethylidene]-1H-pyrazole-3-carbohydrazide
N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00191512 [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) =  -0.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  450.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.2E-009  (Modified Grain method)
        Subcooled liquid VP: 4.84E-007 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):  6.981e+004
           log Kow used: -0.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.29E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.732E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.34  (KowWin est)
      Log Kaw used:  -13.756  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.416
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4905
       Biowin2 (Non-Linear Model)     :   0.1564
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5094  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5185  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0779
       Biowin6 (MITI Non-Linear Model):   0.0405
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9377
     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):  6.45E-005 Pa (4.84E-007 mm Hg)
      Log Koa (Koawin est  ): 13.416
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0465 
           Octanol/air (Koa) model:  6.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.627 
           Mackay model           :  0.788 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  41.1351 E-12 cm3/molecule-sec
          Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.120 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  434.4
          Log Koc:  2.638 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.002E+012  hours   (8.342E+010 days)
        Half-Life from Model Lake : 2.184E+013  hours   (9.101E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.99e-008       6.24         1000       
       Water     46.1            900          1000       
       Soil      53.8            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 977 hr
    
    
    
    
                        

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