ChemSpider 2D Image | 6-Methoxy-2H-pyrazolo[3,4-b]quinolin-3-amine | C11H10N4O

6-Methoxy-2H-pyrazolo[3,4-b]quinolin-3-amine

  • Molecular FormulaC11H10N4O
  • Average mass214.223 Da
  • Monoisotopic mass214.085464 Da
  • ChemSpider ID580997

More details:

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

2H-Pyrazolo[3,4-b]quinolin-3-amine, 6-methoxy- [ACD/Index Name]
6-Methoxy-2H-pyrazolo[3,4-b]chinolin-3-amin [German] [ACD/IUPAC Name]
6-Méthoxy-2H-pyrazolo[3,4-b]quinoléin-3-amine [French] [ACD/IUPAC Name]
6-Methoxy-2H-pyrazolo[3,4-b]quinolin-3-amine [ACD/IUPAC Name]
129797-60-0 [RN]
1H-PYRAZOLO[3,4-B]QUINOLIN-3-AMINE, 6-METHOXY-
6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine
MFCD00895691
NS-02444

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

ZINC00012788 [DBID]
ZINC04770666 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.798
    Molar Refractivity: 63.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.07
    ACD/KOC (pH 5.5): 21.55
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.35
    ACD/KOC (pH 7.4): 128.18
    Polar Surface Area: 77 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 80.4±3.0 dyne/cm
    Molar Volume: 148.7±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-008  (Modified Grain method)
    Subcooled liquid VP: 9.8E-007 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):  975.5
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3398e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.270E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -13.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5437
   Biowin2 (Non-Linear Model)     :   0.5764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1456
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 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):  0.000131 Pa (9.8E-007 mm Hg)
  Log Koa (Koawin est  ): 13.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  22.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.453 
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1411
      Log Koc:  3.150 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.899E+011  hours   (3.708E+010 days)
    Half-Life from Model Lake : 9.708E+012  hours   (4.045E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.78e-008       1.28         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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