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ChemSpider 2D Image | 1H-pyrazolo(3,4-b)quinoline | C10H7N3

1H-pyrazolo(3,4-b)quinoline

  • Molecular FormulaC10H7N3
  • Average mass169.183 Da
  • Monoisotopic mass169.063995 Da
  • ChemSpider ID9496152

More details:

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

1H-pyrazolo(3,4-b)quinoline
1H-Pyrazolo[3,4-b]chinolin [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]quinoléine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]quinoline [ACD/Index Name] [ACD/IUPAC Name]
1,2,9-Triaza-1H-benzo[f]indene
268-93-9 [RN]
MFCD02269532

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 402.6±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 199.0±14.2 °C
    Index of Refraction: 1.804
    Molar Refractivity: 52.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.26
    ACD/KOC (pH 5.5): 320.52
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.26
    ACD/KOC (pH 7.4): 320.49
    Polar Surface Area: 42 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 77.1±3.0 dyne/cm
    Molar Volume: 122.4±3.0 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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-006  (Modified Grain method)
    Subcooled liquid VP: 4.02E-005 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):  316.6
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.334E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -8.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.6471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8253  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.1628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.00536 Pa (4.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00056 
       Octanol/air (Koa) model:  0.00313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5000 E-12 cm3/molecule-sec
      Half-Life =     1.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1199
      Log Koc:  3.079 

 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 = 0.366 (BCF = 2.322)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+007  hours   (6.883E+005 days)
    Half-Life from Model Lake : 1.802E+008  hours   (7.509E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00101         34.2         1000       
   Water     30.6            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 640 hr

    Click to predict properties on the Chemicalize site


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