ChemSpider 2D Image | MFCD02074513 | C19H15FN4O

MFCD02074513

  • Molecular FormulaC19H15FN4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5276372

  • 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,2E)-3-phenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
3-(4-Fluorophenyl)-N'-[(1E,2E)-3-phenyl-2-propen-1-ylidene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Fluorophényl)-N'-[(1E,2E)-3-phényl-2-propén-1-ylidène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(4-fluorophenyl)-N'-[(E,2E)-3-phenyl-2-propenylidene]-1H-pyrazole-5-carbohydrazide
3-(4-Fluorphenyl)-N'-[(1E,2E)-3-phenyl-2-propen-1-yliden]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
MFCD02074513
1285630-25-2 [RN]
3-(4-FLUOROPHENYL)-N'-(3-PHENYL-2-PROPENYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-(4-fluorophenyl)-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]-1H-pyrazole-5-carbohydrazide
3-(4-fluorophenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-012  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  6.763
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -12.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0935
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0754  (months      )
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2213
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2129
 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):  7.01E-008 Pa (5.26E-010 mm Hg)
  Log Koa (Koawin est  ): 15.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.8 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8404 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.4404 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.478 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.359 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  9.04E+004
      Log Koc:  4.956 

 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 = 2.055 (BCF = 113.6)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.003E+010  hours   (2.084E+009 days)
    Half-Life from Model Lake : 5.458E+011  hours   (2.274E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.000281        1.71         1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.958           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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