ChemSpider 2D Image | 1H-pyrazole-3-acetic acid, 1-(4-fluorophenyl)-4,5-dihydro-4-[1-[(6-methyl-2-pyridinyl)amino]ethylidene]-5-oxo-, methyl ester, (4Z)- | C20H19FN4O3

1H-pyrazole-3-acetic acid, 1-(4-fluorophenyl)-4,5-dihydro-4-[1-[(6-methyl-2-pyridinyl)amino]ethylidene]-5-oxo-, methyl ester, (4Z)-

  • Molecular FormulaC20H19FN4O3
  • Average mass382.388 Da
  • Monoisotopic mass382.144104 Da
  • ChemSpider ID5002135

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-pyrazole-3-acetic acid, 1-(4-fluorophenyl)-4,5-dihydro-4-[1-[(6-methyl-2-pyridinyl)amino]ethylidene]-5-oxo-, methyl ester, (4Z)-
(Z)-methyl 2-(1-(4-fluorophenyl)-4-(1-((6-methylpyridin-2-yl)amino)ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate
{1-(4-Fluoro-phenyl)-4-[1-(6-methyl-pyridin-2-ylamino)-ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}-acetic acid methyl ester
879055-50-2 [RN]
methyl ((4Z)-1-(4-fluorophenyl)-4-{1-[(6-methylpyridin-2-yl)amino]ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate
methyl [(4Z)-1-(4-fluorophenyl)-4-{1-[(6-methylpyridin-2-yl)amino]ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate
methyl 2-[(4Z)-1-(4-fluorophenyl)-4-[1-[(6-methylpyridin-2-yl)amino]ethylidene]-5-oxopyrazol-3-yl]acetate
MFCD07597615

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

ASN 15376248 [DBID]
ZINC04736898 [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: 498.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.2±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 102.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 1.87
    ACD/KOC (pH 5.5): 23.03
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 29.39
    ACD/KOC (pH 7.4): 362.84
    Polar Surface Area: 84 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 295.1±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-011  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  1.587
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -14.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4040
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1063
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1982
 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):  9.73E-007 Pa (7.3E-009 mm Hg)
  Log Koa (Koawin est  ): 18.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  1.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2687 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.605 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.232E+004
      Log Koc:  4.719 

 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 = 2.360 (BCF = 229.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.732E+013  hours   (1.139E+012 days)
    Half-Life from Model Lake : 2.981E+014  hours   (1.242E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.27e-008       4.29         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

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