ChemSpider 2D Image | Methyl {(4Z)-1-(4-fluorophenyl)-5-oxo-4-[1-(3-pyridinylamino)ethylidene]-4,5-dihydro-1H-pyrazol-3-yl}acetate | C19H17FN4O3

Methyl {(4Z)-1-(4-fluorophenyl)-5-oxo-4-[1-(3-pyridinylamino)ethylidene]-4,5-dihydro-1H-pyrazol-3-yl}acetate

  • Molecular FormulaC19H17FN4O3
  • Average mass368.362 Da
  • Monoisotopic mass368.128479 Da
  • ChemSpider ID5002138

  • Double-bond stereo - Double-bond stereo

More details:

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

{(4Z)-1-(4-Fluorophényl)-5-oxo-4-[1-(3-pyridinylamino)éthylidène]-4,5-dihydro-1H-pyrazol-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-acetic acid, 1-(4-fluorophenyl)-4,5-dihydro-5-oxo-4-[1-(3-pyridinylamino)ethylidene]-, methyl ester, (4Z)- [ACD/Index Name]
Methyl {(4Z)-1-(4-fluorophenyl)-5-oxo-4-[1-(3-pyridinylamino)ethylidene]-4,5-dihydro-1H-pyrazol-3-yl}acetate [ACD/IUPAC Name]
Methyl-{(4Z)-1-(4-fluorphenyl)-5-oxo-4-[1-(3-pyridinylamino)ethyliden]-4,5-dihydro-1H-pyrazol-3-yl}acetat [German] [ACD/IUPAC Name]
(Z)-methyl 2-(1-(4-fluorophenyl)-5-oxo-4-(1-(pyridin-3-ylamino)ethylidene)-4,5-dihydro-1H-pyrazol-3-yl)acetate
{1-(4-Fluoro-phenyl)-5-oxo-4-[1-(pyridin-3-ylamino)-ethylidene]-4,5-dihydro-1H-pyrazol-3-yl}-acetic acid methyl ester
879055-68-2 [RN]
methyl {(4Z)-1-(4-fluorophenyl)-5-oxo-4-[1-(pyridin-3-ylamino)ethylidene]-4,5-dihydro-1H-pyrazol-3-yl}acetate
methyl 2-[(4Z)-1-(4-fluorophenyl)-5-oxo-4-[1-(pyridin-3-ylamino)ethylidene]pyrazol-3-yl]acetate

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

ASN 15376253 [DBID]
ZINC04736900 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.1±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 98.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.20
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.24
    ACD/KOC (pH 7.4): 168.37
    Polar Surface Area: 84 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 280.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 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):  20.05
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  505.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4520
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7693  (months      )
   Biowin4 (Primary Survey Model) :   3.4316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0979
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4746
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 17.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  9.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0954 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.231E+004
      Log Koc:  4.509 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.049E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.424  years  
  Kb Half-Life at pH 7:      54.237  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.444 (BCF = 27.83)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.965E+013  hours   (1.235E+012 days)
    Half-Life from Model Lake : 3.234E+014  hours   (1.348E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.8e-008        5.49         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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