ChemSpider 2D Image | Methyl 1-(2-cyanoethyl)-3-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylate | C17H15N5O2

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

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID21266369

More details:






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

1-(2-Cyanoéthyl)-3-méthyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1018051-04-1 [RN]
1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 1-(2-cyanoethyl)-3-methyl-6-(3-pyridinyl)-, methyl ester [ACD/Index Name]
Methyl 1-(2-cyanoethyl)-3-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylate [ACD/IUPAC Name]
methyl 1-(2-cyanoethyl)-3-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
Methyl-1-(2-cyanethyl)-3-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-b]pyridin-4-carboxylat [German] [ACD/IUPAC Name]
AGN-PC-04Y60M
AKOS005167569
MCULE-4668061964
methyl 1-(2-cyanoethyl)-3-methyl-6-(3-pyridyl)pyrazolo[5,4-b]pyridine-4-carbox ylate
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 582.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.2±30.1 °C
    Index of Refraction: 1.659
    Molar Refractivity: 90.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.25
    ACD/KOC (pH 5.5): 208.75
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.35
    ACD/KOC (pH 7.4): 210.40
    Polar Surface Area: 94 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 244.4±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) =  1.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  504.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
        Subcooled liquid VP: 2.05E-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):  447.8
           log Kow used: 1.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4036.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.96E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.841E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.23  (KowWin est)
      Log Kaw used:  -15.791  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.021
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9758
       Biowin2 (Non-Linear Model)     :   0.9978
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2579  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3198
       Biowin6 (MITI Non-Linear Model):   0.0604
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7725
     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):  2.73E-006 Pa (2.05E-008 mm Hg)
      Log Koa (Koawin est  ): 17.021
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.1 
           Octanol/air (Koa) model:  2.58E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.975 
           Mackay model           :  0.989 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.4518 E-12 cm3/molecule-sec
          Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.276 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6644
          Log Koc:  3.822 
    
     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 = 0.244 (BCF = 1.756)
           log Kow used: 1.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.65E+014  hours   (1.104E+013 days)
        Half-Life from Model Lake : 2.891E+015  hours   (1.205E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       3.04e-009       12.6         1000       
       Water     37.6            900          1000       
       Soil      62.3            1.8e+003     1000       
       Sediment  0.0844          8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement