ChemSpider 2D Image | Ethyl 1-(4-chlorophenyl)-3-methyl-4-{[2-(4-morpholinyl)ethyl]amino}-1H-pyrazolo[3,4-b]pyridine-5-carboxylate | C22H26ClN5O3

Ethyl 1-(4-chlorophenyl)-3-methyl-4-{[2-(4-morpholinyl)ethyl]amino}-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

  • Molecular FormulaC22H26ClN5O3
  • Average mass443.927 Da
  • Monoisotopic mass443.172424 Da
  • ChemSpider ID1226515

More details:

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

1-(4-Chlorophényl)-3-méthyl-4-{[2-(4-morpholinyl)éthyl]amino}-1H-pyrazolo[3,4-b]pyridine-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid, 1-(4-chlorophenyl)-3-methyl-4-[[2-(4-morpholinyl)ethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-chlorophenyl)-3-methyl-4-{[2-(4-morpholinyl)ethyl]amino}-1H-pyrazolo[3,4-b]pyridine-5-carboxylate [ACD/IUPAC Name]
Ethyl-1-(4-chlorphenyl)-3-methyl-4-{[2-(4-morpholinyl)ethyl]amino}-1H-pyrazolo[3,4-b]pyridin-5-carboxylat [German] [ACD/IUPAC Name]
866132-85-6 [RN]
ethyl 1-(4-chlorophenyl)-3-methyl-4-[(2-morpholinoethyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
ethyl 1-(4-chlorophenyl)-3-methyl-4-{[2-(morpholin-4-yl)ethyl]amino}-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
ethyl 1-(4-chlorophenyl)-3-methyl-4-{[2-(morpholin-4-yl)ethyl]amino}pyrazolo[3,4-b]pyridine-5-carboxylate
ETHYL-1-(4-CHLOROPHENYL)-3-METHYL-4-[(2-MORPHOLINOETHYL)AMINO]-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
MFCD04126002 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 559.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.9±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 118.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 45.91
    ACD/KOC (pH 5.5): 225.13
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 789.72
    ACD/KOC (pH 7.4): 3872.87
    Polar Surface Area: 82 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 326.0±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 4.55E-010 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):  9.714
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4600.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -20.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2037
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1896
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3348
 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):  6.07E-008 Pa (4.55E-010 mm Hg)
  Log Koa (Koawin est  ): 24.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.5 
       Octanol/air (Koa) model:  8.61E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.1893 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.609 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.041E+004
      Log Koc:  4.606 

 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 = 2.214 (BCF = 163.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.937E+019  hours   (1.224E+018 days)
    Half-Life from Model Lake : 3.204E+020  hours   (1.335E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       2.32e-013       0.954        1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

    Click to predict properties on the Chemicalize site


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