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ChemSpider 2D Image | 1-(4-Methoxyphenyl)-6-[4-(2-oxo-1-azepanyl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one | C26H25F3N4O3

1-(4-Methoxyphenyl)-6-[4-(2-oxo-1-azepanyl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one

  • Molecular FormulaC26H25F3N4O3
  • Average mass498.497 Da
  • Monoisotopic mass498.187866 Da
  • ChemSpider ID8475958

More details:

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

1-(4-Methoxyphenyl)-6-[4-(2-oxo-1-azepanyl)phenyl]-3-(trifluormethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-on [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-6-[4-(2-oxo-1-azepanyl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-6-[4-(2-oxo-1-azépanyl)phényl]-3-(trifluorométhyl)-1,4,5,6-tétrahydro-7H-pyrazolo[3,4-c]pyridin-7-one [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-6-[4-(2-oxoazepan-1-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
7H-Pyrazolo[3,4-c]pyridin-7-one, 6-[4-(hexahydro-2-oxo-1H-azepin-1-yl)phenyl]-1,4,5,6-tetrahydro-1-(4-methoxyphenyl)-3-(trifluoromethyl)- [ACD/Index Name]
1-(4-methoxyphenyl)-6-(4-(2-oxoazepan-1-yl)-phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
trifluoromethylpyrazole analogue, 38b

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

Density: 1.4±0.1 g/cm3
Boiling Point: 713.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.3±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 127.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.23
ACD/KOC (pH 5.5): 1393.20
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.24
ACD/KOC (pH 7.4): 1393.25
Polar Surface Area: 68 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 359.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-015  (Modified Grain method)
    Subcooled liquid VP: 3.91E-012 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):  0.06148
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.996E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -13.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5967
   Biowin2 (Non-Linear Model)     :   0.1777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3432  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1415
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8065
 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):  5.21E-010 Pa (3.91E-012 mm Hg)
  Log Koa (Koawin est  ): 18.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E+003 
       Octanol/air (Koa) model:  5.9E+005 
   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 =  77.4246 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.658 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    :  1.457E+005
      Log Koc:  5.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.975 (BCF = 943.8)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.182E+012  hours   (9.093E+010 days)
    Half-Life from Model Lake : 2.381E+013  hours   (9.92E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000412        3.31         1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  9.46            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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