ChemSpider 2D Image | Ethyl 4-(cyclopropylamino)-1-ethyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate | C15H20N4O2

Ethyl 4-(cyclopropylamino)-1-ethyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

  • Molecular FormulaC15H20N4O2
  • Average mass288.345 Da
  • Monoisotopic mass288.158630 Da
  • ChemSpider ID1215421

More details:

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

1H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid, 4-(cyclopropylamino)-1-ethyl-3-methyl-, ethyl ester [ACD/Index Name]
4-(Cyclopropylamino)-1-éthyl-3-méthyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(cyclopropylamino)-1-ethyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-(cyclopropylamino)-1-ethyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-carboxylat [German] [ACD/IUPAC Name]
860785-51-9 [RN]
ethyl 4-(cyclopropylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
ETHYL-4-(CYCLOPROPYLAMINO)-1-ETHYL-3-METHYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
MFCD04124527 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 438.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.9±27.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 78.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 170.74
    ACD/KOC (pH 5.5): 1347.30
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.02
    ACD/KOC (pH 7.4): 1459.99
    Polar Surface Area: 69 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 214.7±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.96E-006 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):  6.695
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.744E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -11.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6054
   Biowin2 (Non-Linear Model)     :   0.8407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0448
 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):  0.000528 Pa (3.96E-006 mm Hg)
  Log Koa (Koawin est  ): 15.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00568 
       Octanol/air (Koa) model:  628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7169 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  841.8
      Log Koc:  2.925 

 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 = 2.303 (BCF = 201.1)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+010  hours   (5.451E+008 days)
    Half-Life from Model Lake : 1.427E+011  hours   (5.946E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       6.99e-007       2.38         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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