ChemSpider 2D Image | N-(1,6-Dimethyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-4-fluorobenzamide | C19H15FN4O

N-(1,6-Dimethyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-4-fluorobenzamide

  • Molecular FormulaC19H15FN4O
  • Average mass334.347 Da
  • Monoisotopic mass334.122986 Da
  • ChemSpider ID819981

More details:






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

Benzamide, N-(1,6-dimethyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-4-fluoro- [ACD/Index Name]
N-(1,6-Dimethyl-1H-pyrazolo[3,4-b]chinolin-3-yl)-4-fluorbenzamid [German] [ACD/IUPAC Name]
N-(1,6-Diméthyl-1H-pyrazolo[3,4-b]quinoléin-3-yl)-4-fluorobenzamide [French] [ACD/IUPAC Name]
N-(1,6-Dimethyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-4-fluorobenzamide [ACD/IUPAC Name]
714916-44-6 [RN]
N-(1,6-dimethylpyrazolo[3,4-b]quinolin-3-yl)-4-fluorobenzamide
N-[(3Z)-1,6-dimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]quinolin-3-ylidene]-4-fluorobenzamide

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

ZINC00539604 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 473.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.1±28.7 °C
    Index of Refraction: 1.678
    Molar Refractivity: 93.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 425.72
    ACD/KOC (pH 5.5): 2643.95
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 429.91
    ACD/KOC (pH 7.4): 2670.00
    Polar Surface Area: 60 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 247.7±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) =  3.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  542.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.34E-011  (Modified Grain method)
        Subcooled liquid VP: 2.29E-009 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):  0.7663
           log Kow used: 3.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  53.21 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.87E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.693E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.39  (KowWin est)
      Log Kaw used:  -13.931  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.321
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0432
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9243  (months      )
       Biowin4 (Primary Survey Model) :   3.5157  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0309
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9466
     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):  3.05E-007 Pa (2.29E-009 mm Hg)
      Log Koa (Koawin est  ): 17.321
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.83 
           Octanol/air (Koa) model:  5.14E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.9864 E-12 cm3/molecule-sec
          Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.756 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.971E+004
          Log Koc:  4.843 
    
     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 = 1.907 (BCF = 80.78)
           log Kow used: 3.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.73E+012  hours   (1.554E+011 days)
        Half-Life from Model Lake : 4.069E+013  hours   (1.696E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.76  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    10.60  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       8.35e-007       9.51         1000       
       Water     9.42            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.614           1.3e+004     0          
         Persistence Time: 2.81e+003 hr
    
    
    
    
                        

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