ChemSpider 2D Image | N'-[(E)-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]isonicotinohydrazide | C17H15N5O2

N'-[(E)-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]isonicotinohydrazide

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID12986170
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Pyridinecarboxylic acid, 2-[(1E)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylen]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Hydroxy-3-méthyl-1-phényl-1H-pyrazol-4-yl)méthylène]isonicotinohydrazide [French] [ACD/IUPAC Name]
(E)-N'-((5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)isonicotinohydrazide
323199-40-2 [RN]
4-pyridinecarboxylic acid, [(1E)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazide
Isonicotinic acid (5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-ylmethylene)-hydrazide
MFCD00383155
N'-[(1E)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]isonicotinohydrazide
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 90.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.38
    ACD/KOC (pH 5.5): 479.76
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 18.01
    ACD/KOC (pH 7.4): 219.40
    Polar Surface Area: 92 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 244.0±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  2.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  546.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
        Subcooled liquid VP: 1.89E-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):  27.31
           log Kow used: 2.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  428.04 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.79E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.641E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.96  (KowWin est)
      Log Kaw used:  -20.136  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.096
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7386
       Biowin2 (Non-Linear Model)     :   0.5231
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2784  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3414  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1074
       Biowin6 (MITI Non-Linear Model):   0.0062
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5785
     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):  2.52E-008 Pa (1.89E-010 mm Hg)
      Log Koa (Koawin est  ): 23.096
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  119 
           Octanol/air (Koa) model:  3.06E+010 
       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 =  47.4406 E-12 cm3/molecule-sec
          Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.706 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  4.579E+004
          Log Koc:  4.661 
    
     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 = 1.579 (BCF = 37.91)
           log Kow used: 2.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.79E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.863E+018  hours   (2.443E+017 days)
        Half-Life from Model Lake : 6.396E+019  hours   (2.665E+018 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.36  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.24  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       1e-011          5.41         1000       
       Water     13              900          1000       
       Soil      86.7            1.8e+003     1000       
       Sediment  0.271           8.1e+003     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement