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ChemSpider 2D Image | Ethyl 1-(2-chloro-3-phenoxypropyl)-4-[(2-phenylethyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate | C26H27ClN4O3

Ethyl 1-(2-chloro-3-phenoxypropyl)-4-[(2-phenylethyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

  • Molecular FormulaC26H27ClN4O3
  • Average mass478.971 Da
  • Monoisotopic mass478.177155 Da
  • ChemSpider ID9224254

More details:

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

1-(2-Chloro-3-phénoxypropyl)-4-[(2-phényléthyl)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-(2-chloro-3-phenoxypropyl)-4-[(2-phenylethyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 1-(2-chloro-3-phenoxypropyl)-4-[(2-phenylethyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate [ACD/IUPAC Name]
Ethyl-1-(2-chlor-3-phenoxypropyl)-4-[(2-phenylethyl)amino]-1H-pyrazolo[3,4-b]pyridin-5-carboxylat [German] [ACD/IUPAC Name]
1-(2-Chloro-3-phenoxy-propyl)-4-phenethylamino-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CHEMBL145316

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.8±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 133.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18906.67
ACD/KOC (pH 5.5): 39830.21
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19300.13
ACD/KOC (pH 7.4): 40659.08
Polar Surface Area: 78 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 380.3±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-013  (Modified Grain method)
    Subcooled liquid VP: 8.43E-011 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):  0.001969
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.650E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -15.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7913
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8838  (months      )
   Biowin4 (Primary Survey Model) :   3.1950  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1401
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0786
 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):  1.12E-008 Pa (8.43E-011 mm Hg)
  Log Koa (Koawin est  ): 21.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  267 
       Octanol/air (Koa) model:  1.46E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6608 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   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    :  2.731E+006
      Log Koc:  6.436 

 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 = 4.435 (BCF = 2.722e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.674E+013  hours   (2.781E+012 days)
    Half-Life from Model Lake :  7.28E+014  hours   (3.034E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       8.16e-007       2.48         1000       
   Water     1.45            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.96e+003 hr

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