ChemSpider 2D Image | MFCD02050168 | C19H17FN4O3

MFCD02050168

  • Molecular FormulaC19H17FN4O3
  • Average mass368.362 Da
  • Monoisotopic mass368.128479 Da
  • ChemSpider ID12268352

  • 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-fluorophenyl)-, 2-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD02050168
N'-[(E)-(3-Ethoxy-4-hydroxyphenyl)methylen]-3-(4-fluorphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3-Ethoxy-4-hydroxyphenyl)methylene]-3-(4-fluorophenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Éthoxy-4-hydroxyphényl)méthylène]-3-(4-fluorophényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(3-ethoxy-4-hydroxybenzylidene)-5-(4-fluorophenyl)-1H-pyrazole-3-carbohydrazide
402518-37-0 [RN]
N'-(3-ETHOXY-4-HO-BENZYLIDENE)-3-(4-FLUOROPHENYL)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
N-[(1E)-2-(3-ethoxy-4-hydroxyphenyl)-1-azavinyl][3-(4-fluorophenyl)pyrazol-5-y l]carboxamide
N-[(1E)-2-(3-ethoxy-4-hydroxyphenyl)-1-azavinyl][3-(4-fluorophenyl)pyrazol-5-yl]carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 97.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.90
    ACD/KOC (pH 5.5): 640.82
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 26.59
    ACD/KOC (pH 7.4): 289.28
    Polar Surface Area: 100 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 274.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-015  (Modified Grain method)
    Subcooled liquid VP: 2.92E-012 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):  26.3
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.36 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -17.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0099
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9764  (months      )
   Biowin4 (Primary Survey Model) :   3.4465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0011
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3109
 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):  3.89E-010 Pa (2.92E-012 mm Hg)
  Log Koa (Koawin est  ): 19.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+003 
       Octanol/air (Koa) model:  1.12E+007 
   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 =  70.0427 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.832 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    :  5.768E+004
      Log Koc:  4.761 

 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 = 1.338 (BCF = 21.79)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.682E+015  hours   (1.951E+014 days)
    Half-Life from Model Lake : 5.108E+016  hours   (2.128E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       7.31e-007       3.66         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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