ChemSpider 2D Image | Methyl 1-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate | C19H18FN3O4

Methyl 1-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID12433111

More details:






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

1-(2-Éthoxy-2-oxoéthyl)-6-(4-fluorophényl)-3-méthyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1011398-28-9 [RN]
1H-Pyrazolo[3,4-b]pyridine-1-acetic acid, 6-(4-fluorophenyl)-4-(methoxycarbonyl)-3-methyl-, ethyl ester [ACD/Index Name]
Methyl 1-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate [ACD/IUPAC Name]
Methyl-1-(2-ethoxy-2-oxoethyl)-6-(4-fluorphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-carboxylat [German] [ACD/IUPAC Name]
AGN-PC-02EMQT
AKOS005167806
ethyl 2-[6-(4-fluorophenyl)-4-(methoxycarbonyl)-3-methylpyrazolo[5,4-b]pyridin yl]acetate
ethyl 2-[6-(4-fluorophenyl)-4-(methoxycarbonyl)-3-methylpyrazolo[5,4-b]pyridinyl]acetate
MCULE-1723867321
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.6±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 96.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.35
    ACD/KOC (pH 5.5): 1546.06
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.35
    ACD/KOC (pH 7.4): 1546.06
    Polar Surface Area: 83 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 280.9±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) =  3.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  471.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
        Subcooled liquid VP: 1.45E-007 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):  9.676
           log Kow used: 3.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  524.68 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.03E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.227E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.13  (KowWin est)
      Log Kaw used:  -12.081  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.211
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1638
       Biowin2 (Non-Linear Model)     :   0.0169
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1771  (months      )
       Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4944
       Biowin6 (MITI Non-Linear Model):   0.0041
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2237
     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):  1.93E-005 Pa (1.45E-007 mm Hg)
      Log Koa (Koawin est  ): 15.211
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.155 
           Octanol/air (Koa) model:  399 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.849 
           Mackay model           :  0.925 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.4597 E-12 cm3/molecule-sec
          Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.596 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8327
          Log Koc:  3.921 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.426E-001  L/mol-sec
      Kb Half-Life at pH 8:      33.073  days   
      Kb Half-Life at pH 7:     330.725  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.713 (BCF = 51.67)
           log Kow used: 3.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.558E+010  hours   (2.316E+009 days)
        Half-Life from Model Lake : 6.063E+011  hours   (2.526E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.96  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.83  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       9.05e-007       13.2         1000       
       Water     10.2            1.44e+003    1000       
       Soil      89.5            2.88e+003    1000       
       Sediment  0.348           1.3e+004     0          
         Persistence Time: 2.73e+003 hr
    
    
    
    
                        

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