ChemSpider 2D Image | Ethyl 4-acetyl-1-(4-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylate | C15H15FN2O3

Ethyl 4-acetyl-1-(4-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylate

  • Molecular FormulaC15H15FN2O3
  • Average mass290.290 Da
  • Monoisotopic mass290.106659 Da
  • ChemSpider ID741841

More details:






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

1H-Pyrazole-3-carboxylic acid, 4-acetyl-1-(4-fluorophenyl)-5-methyl-, ethyl ester [ACD/Index Name]
4-Acétyl-1-(4-fluorophényl)-5-méthyl-1H-pyrazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-acetyl-1-(4-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-4-acetyl-1-(4-fluorphenyl)-5-methyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
4-Acetyl-1-(4-fluoro-phenyl)-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester
96734-84-8 [RN]
AC1LI4ZL
AGN-PC-0JWZC2
AKOS016339197
CHEMBL1709250
More...

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

AO-476/43201328 [DBID]
MLS000537200 [DBID]
SMR000161318 [DBID]
ZINC00383415 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 423.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.7±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 76.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.79
    ACD/KOC (pH 5.5): 459.55
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.79
    ACD/KOC (pH 7.4): 459.55
    Polar Surface Area: 61 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 233.9±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) =  2.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  389.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.78E-007  (Modified Grain method)
        Subcooled liquid VP: 1.49E-005 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):  88.01
           log Kow used: 2.58 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1160.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.69E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.377E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.58  (KowWin est)
      Log Kaw used:  -10.959  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.539
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0350
       Biowin2 (Non-Linear Model)     :   0.0006
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1936  (months      )
       Biowin4 (Primary Survey Model) :   3.5806  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4519
       Biowin6 (MITI Non-Linear Model):   0.0049
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2706
     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):  0.00199 Pa (1.49E-005 mm Hg)
      Log Koa (Koawin est  ): 13.539
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00151 
           Octanol/air (Koa) model:  8.49 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0517 
           Mackay model           :  0.108 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  39.6445 E-12 cm3/molecule-sec
          Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.238 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  247.3
          Log Koc:  2.393 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.444 (BCF = 2.783)
           log Kow used: 2.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.708E+009  hours   (1.545E+008 days)
        Half-Life from Model Lake : 4.046E+010  hours   (1.686E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.34  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.24  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       1.61e-006       6.48         1000       
       Water     13.8            1.44e+003    1000       
       Soil      86.1            2.88e+003    1000       
       Sediment  0.138           1.3e+004     0          
         Persistence Time: 2.43e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement