ChemSpider 2D Image | 4-(2,3-Dimethoxyphenyl)-3-phenyl-1,2,4,5-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one | C20H19N3O3

4-(2,3-Dimethoxyphenyl)-3-phenyl-1,2,4,5-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

  • Molecular FormulaC20H19N3O3
  • Average mass349.383 Da
  • Monoisotopic mass349.142639 Da
  • ChemSpider ID4456763

More details:






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

4-(2,3-Dimethoxyphenyl)-3-phenyl-1,2,4,5-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-on [German] [ACD/IUPAC Name]
4-(2,3-Dimethoxyphenyl)-3-phenyl-1,2,4,5-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one [ACD/IUPAC Name]
4-(2,3-Diméthoxyphényl)-3-phényl-1,2,4,5-tétrahydro-6H-pyrazolo[3,4-b]pyridin-6-one [French] [ACD/IUPAC Name]
6H-Pyrazolo[3,4-b]pyridin-6-one, 4-(2,3-dimethoxyphenyl)-1,2,4,5-tetrahydro-3-phenyl- [ACD/Index Name]
4-(2,3-dimethoxyphenyl)-3-phenyl-1,2,4,5-tetrahydropyrazolo[3,4-b]pyridin-6-one
4-(2,3-Dimethoxy-phenyl)-3-phenyl-1,4,5,7-tetrahydro-pyrazolo[3,4-b]pyridin-6-one
4-(2,3-dimethoxyphenyl)-3-phenyl-4,5,7-trihydropyrazolo[5,4-b]pyridin-6-one
727676-86-0 [RN]

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

A3772/0160064 [DBID]
BAS 13474564 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 516.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.3±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 96.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.80
    ACD/KOC (pH 5.5): 696.36
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 65.93
    ACD/KOC (pH 7.4): 697.73
    Polar Surface Area: 72 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 263.1±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) =  2.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  598.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  258.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.24E-013  (Modified Grain method)
        Subcooled liquid VP: 8E-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):  77.42
           log Kow used: 2.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2438.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.38E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.330E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.23  (KowWin est)
      Log Kaw used:  -14.658  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.888
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0278
       Biowin2 (Non-Linear Model)     :   0.9928
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2580  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2333
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2863
     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):  1.07E-008 Pa (8E-011 mm Hg)
      Log Koa (Koawin est  ): 16.888
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  281 
           Octanol/air (Koa) model:  1.9E+004 
       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 = 248.0506 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.517 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       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    :  7.15E+005
          Log Koc:  5.854 
    
     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 = 1.019 (BCF = 10.46)
           log Kow used: 2.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.034E+013  hours   (8.476E+011 days)
        Half-Life from Model Lake : 2.219E+014  hours   (9.246E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.52  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.42  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       9.39e-006       0.684        1000       
       Water     19.3            900          1000       
       Soil      80.6            1.8e+003     1000       
       Sediment  0.101           8.1e+003     0          
         Persistence Time: 1.53e+003 hr
    
    
    
    
                        

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