ChemSpider 2D Image | N-(1-Isobutyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)-3-methylbutanamide | C20H26N4O2

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

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID1166692

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butanamide, N-[(3E)-1,2-dihydro-6-methoxy-1-(2-methylpropyl)-3H-pyrazolo[3,4-b]quinolin-3-ylidene]-3-methyl-
Butanamide, N-[6-methoxy-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]quinolin-3-yl]-3-methyl- [ACD/Index Name]
N-(1-Isobutyl-6-methoxy-1H-pyrazolo[3,4-b]chinolin-3-yl)-3-methylbutanamid [German] [ACD/IUPAC Name]
N-(1-Isobutyl-6-méthoxy-1H-pyrazolo[3,4-b]quinoléin-3-yl)-3-méthylbutanamide [French] [ACD/IUPAC Name]
N-(1-Isobutyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)-3-methylbutanamide [ACD/IUPAC Name]
N-[(3E)-1-Isobutyl-6-methoxy-1,2-dihydro-3H-pyrazolo[3,4-b]quinolin-3-ylidene]-3-methylbutanamide
N-[6-methoxy-1-(2-methylpropyl)-3-pyrazolo[3,4-b]quinolinyl]-3-methylbutanamide
714254-79-2 [RN]
AC1LRKPC
AGN-PC-0K4PP5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02419515 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 576.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.6±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 101.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1059.24
    ACD/KOC (pH 5.5): 5086.96
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1062.91
    ACD/KOC (pH 7.4): 5104.58
    Polar Surface Area: 69 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 293.3±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) =  3.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  540.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  231.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.57E-011  (Modified Grain method)
        Subcooled liquid VP: 2.6E-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):  0.2035
           log Kow used: 3.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  48.633 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.64E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.598E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.92  (KowWin est)
      Log Kaw used:  -13.827  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.747
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9209
       Biowin2 (Non-Linear Model)     :   0.9486
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3035  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6189  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0119
       Biowin6 (MITI Non-Linear Model):   0.0139
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6131
     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):  3.47E-007 Pa (2.6E-009 mm Hg)
      Log Koa (Koawin est  ): 17.747
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.65 
           Octanol/air (Koa) model:  1.37E+005 
       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 =  55.7410 E-12 cm3/molecule-sec
          Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.303 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    :  6.026E+004
          Log Koc:  4.780 
    
     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 = 2.317 (BCF = 207.7)
           log Kow used: 3.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.028E+012  hours   (1.262E+011 days)
        Half-Life from Model Lake : 3.304E+013  hours   (1.376E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.55  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    26.26  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       1.38e-006       4.61         1000       
       Water     11              900          1000       
       Soil      86.8            1.8e+003     1000       
       Sediment  2.16            8.1e+003     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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