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Search term: MF = 'C_{16}H_{16}F_{3}N_{5}O_{2}'
ChemSpider 2D Image | Ethyl [3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetate | C16H16F3N5O2

Ethyl [3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetate

  • Molecular FormulaC16H16F3N5O2
  • Average mass367.326 Da
  • Monoisotopic mass367.125610 Da
  • ChemSpider ID12432359

More details:

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

[3-Méthyl-6-(1-méthyl-1H-pyrazol-4-yl)-4-(trifluorométhyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridine-1-acetic acid, 3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
Ethyl [3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetate [ACD/IUPAC Name]
Ethyl-[3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(trifluormethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetat [German] [ACD/IUPAC Name]
[3-Methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-trifluoromethyl-pyrazolo[3,4-b]pyridin-1-yl]-acetic acid ethyl ester
ethyl 2-[3-methyl-6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridinyl]acetate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 515.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.8±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 87.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.05
ACD/KOC (pH 5.5): 539.72
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.05
ACD/KOC (pH 7.4): 539.72
Polar Surface Area: 75 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 255.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-009  (Modified Grain method)
    Subcooled liquid VP: 4.25E-007 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):  25.29
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  408.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -10.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2811
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9398  (months      )
   Biowin4 (Primary Survey Model) :   3.2038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1810
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2427
 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):  5.67E-005 Pa (4.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  8.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.657 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2766 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7453
      Log Koc:  3.872 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.359 (BCF = 22.87)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.281E+009  hours   (1.367E+008 days)
    Half-Life from Model Lake : 3.579E+010  hours   (1.491E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       6.83e-006       3.32         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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