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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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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