ChemSpider 2D Image | MFCD01913387 | C18H15FN4O

MFCD01913387

  • Molecular FormulaC18H15FN4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259773

  • 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-methylphenyl)-, 2-[(1E)-(4-fluorophenyl)methylene]hydrazide [ACD/Index Name]
MFCD01913387
N'-[(E)-(4-Fluorophenyl)methylene]-3-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Fluorophényl)méthylène]-3-(4-méthylphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Fluorphenyl)methylen]-3-(4-methylphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
306300-73-2 [RN]
5-P-TOLYL-2H-PYRAZOLE-3-CARBOXYLIC ACID (4-FLUORO-BENZYLIDENE)-HYDRAZIDE
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-[(1E)-2-(4-fluorophenyl)-1-azavinyl][3-(4-methylphenyl)pyrazol-5-yl]carboxamide
N'-[(E)-(4-fluorophenyl)methylidene]-3-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide
More...

    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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-009 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):  12.29
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1612
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0050  (months      )
   Biowin4 (Primary Survey Model) :   3.3276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1238
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3615
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0286 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.304E+004
      Log Koc:  4.634 

 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 = 1.886 (BCF = 76.92)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+010  hours   (1.352E+009 days)
    Half-Life from Model Lake : 3.539E+011  hours   (1.475E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00017         6.26         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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