ChemSpider 2D Image | MFCD01533260 | C17H15N5O2

MFCD01533260

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID4493920
  • 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-methoxyphenyl)-, 2-[(1E)-4-pyridinylmethylene]hydrazide [ACD/Index Name]
3-(4-Methoxyphenyl)-N'-[(E)-4-pyridinylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-N'-[(E)-4-pyridinylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-N'-[(E)-4-pyridinylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-N'-[(E)-pyridin-4-ylmethylene]-1H-pyrazole-5-carbohydrazide
MFCD01533260
1285600-74-9 [RN]
3-(4-methoxyphenyl)-N'-[(E)-pyridin-4-ylmethylidene]-1H-pyrazole-5-carbohydrazide
3-(4-methoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide
N-((1E)-2-(4-pyridyl)-1-azavinyl)[3-(4-methoxyphenyl)pyrazol-5-yl]carboxamide

    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: 1.654
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.25
    ACD/KOC (pH 5.5): 170.24
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.30
    ACD/KOC (pH 7.4): 171.14
    Polar Surface Area: 92 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 247.2±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) =  1.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  572.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  246.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
        Subcooled liquid VP: 3.91E-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):  9547
           log Kow used: 1.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5028.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.95E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.865E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.50  (KowWin est)
      Log Kaw used:  -16.098  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.598
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5719
       Biowin2 (Non-Linear Model)     :   0.2801
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2168  (months      )
       Biowin4 (Primary Survey Model) :   3.4425  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0175
       Biowin6 (MITI Non-Linear Model):   0.0107
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7498
     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):  5.21E-008 Pa (3.91E-010 mm Hg)
      Log Koa (Koawin est  ): 17.598
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  57.5 
           Octanol/air (Koa) model:  9.73E+004 
       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 =  50.8709 E-12 cm3/molecule-sec
          Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.523 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    :  1.168E+004
          Log Koc:  4.067 
    
     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 = 0.457 (BCF = 2.867)
           log Kow used: 1.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.382E+014  hours   (2.243E+013 days)
        Half-Life from Model Lake : 5.872E+015  hours   (2.446E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.97  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.88  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       6.7e-008        5.05         1000       
       Water     34.6            1.44e+003    1000       
       Soil      65.3            2.88e+003    1000       
       Sediment  0.0889          1.3e+004     0          
         Persistence Time: 1.49e+003 hr
    
    
    
    
                        

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