ChemSpider 2D Image | Methyl 3-(2-ethyl-6-oxo-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-7(6H)-yl)propanoate | C13H14F3N3O3

Methyl 3-(2-ethyl-6-oxo-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-7(6H)-yl)propanoate

  • Molecular FormulaC13H14F3N3O3
  • Average mass317.264 Da
  • Monoisotopic mass317.098724 Da
  • ChemSpider ID21266925

More details:

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

1018164-34-5 [RN]
3-[2-Éthyl-6-oxo-4-(trifluorométhyl)-2,6-dihydro-7H-pyrazolo[3,4-b]pyridin-7-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
7H-Pyrazolo[3,4-b]pyridine-7-propanoic acid, 2-ethyl-2,6-dihydro-6-oxo-4-(trifluoromethyl)-, methyl ester [ACD/Index Name]
Methyl 3-(2-ethyl-6-oxo-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-7(6H)-yl)propanoate
Methyl 3-[2-ethyl-6-oxo-4-(trifluoromethyl)-2,6-dihydro-7H-pyrazolo[3,4-b]pyridin-7-yl]propanoate [ACD/IUPAC Name]
Methyl-3-[2-ethyl-6-oxo-4-(trifluormethyl)-2,6-dihydro-7H-pyrazolo[3,4-b]pyridin-7-yl]propanoat [German] [ACD/IUPAC Name]
AGN-PC-04Y6FH
AKOS005168504
MCULE-5385496325
methyl 3-[2-ethyl-6-oxo-4-(trifluoromethyl)-7-hydropyrazolo[3,4-b]pyridin-7-yl ]propanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 360.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.1±27.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 71.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.42
    ACD/KOC (pH 5.5): 186.26
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.42
    ACD/KOC (pH 7.4): 186.26
    Polar Surface Area: 64 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 224.6±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  203.7
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.402E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.4024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0711  (months      )
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4542
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1899
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 11.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.0545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2058 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.8
      Log Koc:  2.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.814 (BCF = 6.509)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+008  hours   (4.219E+006 days)
    Half-Life from Model Lake : 1.105E+009  hours   (4.602E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       8.23e-005       3.84         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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