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ChemSpider 2D Image | N-(1-Butyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)acetamide | C17H20N4O2

N-(1-Butyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)acetamide

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID1303709

More details:

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

Acetamide, N-(1-butyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)- [ACD/Index Name]
N-(1-Butyl-6-methoxy-1H-pyrazolo[3,4-b]chinolin-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(1-Butyl-6-méthoxy-1H-pyrazolo[3,4-b]quinoléin-3-yl)acétamide [French] [ACD/IUPAC Name]
N-(1-Butyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)acetamide [ACD/IUPAC Name]
714255-78-4 [RN]
N-(1-butyl-6-methoxypyrazolo[3,4-b]quinolin-3-yl)acetamide
N-[(3Z)-1-butyl-6-methoxy-1,2-dihydro-3H-pyrazolo[3,4-b]quinolin-3-ylidene]acetamide

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

ZINC05556408 [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: 568.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.8±28.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 88.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.70
    ACD/KOC (pH 5.5): 910.31
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.98
    ACD/KOC (pH 7.4): 912.97
    Polar Surface Area: 69 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 246.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-011  (Modified Grain method)
    Subcooled liquid VP: 8.85E-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):  4.928
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  623.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.822E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0493
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9487  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2870
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4140
 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):  1.18E-006 Pa (8.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54 
       Octanol/air (Koa) model:  1.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0892 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+004
      Log Koc:  4.116 

 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 = 1.296 (BCF = 19.78)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.633E+012  hours   (2.764E+011 days)
    Half-Life from Model Lake : 7.236E+013  hours   (3.015E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.87e-007       5.45         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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