ChemSpider 2D Image | Methyl 1-(2-cyanoethyl)-6-cyclopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate | C15H16N4O2

Methyl 1-(2-cyanoethyl)-6-cyclopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID21266396

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

1-(2-Cyanoéthyl)-6-cyclopropyl-3-méthyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1018051-69-8 [RN]
1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 1-(2-cyanoethyl)-6-cyclopropyl-3-methyl-, methyl ester [ACD/Index Name]
Methyl 1-(2-cyanoethyl)-6-cyclopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate [ACD/IUPAC Name]
Methyl-1-(2-cyanethyl)-6-cyclopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-carboxylat [German] [ACD/IUPAC Name]
AGN-PC-04Y61D
AKOS005167593
MCULE-4222712600
methyl 1-(2-cyanoethyl)-6-cyclopropyl-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate
methyl 1-(2-cyanoethyl)-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbox ylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 495.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.7±28.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 77.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.52
    ACD/KOC (pH 5.5): 313.04
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.52
    ACD/KOC (pH 7.4): 313.11
    Polar Surface Area: 81 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 207.6±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) =  1.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  438.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  183.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.14E-008  (Modified Grain method)
        Subcooled liquid VP: 9.69E-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):  162.7
           log Kow used: 1.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17623 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.38E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.921E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.99  (KowWin est)
      Log Kaw used:  -11.860  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.850
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2027
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4790  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4642  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4603
       Biowin6 (MITI Non-Linear Model):   0.2767
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1917
     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):  0.000129 Pa (9.69E-007 mm Hg)
      Log Koa (Koawin est  ): 13.850
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0232 
           Octanol/air (Koa) model:  17.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.456 
           Mackay model           :  0.65 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.8062 E-12 cm3/molecule-sec
          Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.306 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1059
          Log Koc:  3.025 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
      Kb Half-Life at pH 8:     200.670  days   
      Kb Half-Life at pH 7:       5.494  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.836 (BCF = 6.854)
           log Kow used: 1.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.921E+010  hours   (1.217E+009 days)
        Half-Life from Model Lake : 3.186E+011  hours   (1.328E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.24  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.14  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       6.95e-007       8.61         1000       
       Water     23.2            900          1000       
       Soil      76.7            1.8e+003     1000       
       Sediment  0.0885          8.1e+003     0          
         Persistence Time: 1.42e+003 hr
    
    
    
    
                        

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