ChemSpider 2D Image | N-(1-Isobutyl-8-methyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethylpropanamide | C20H26N4O

N-(1-Isobutyl-8-methyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethylpropanamide

  • Molecular FormulaC20H26N4O
  • Average mass338.447 Da
  • Monoisotopic mass338.210663 Da
  • ChemSpider ID1301938

More details:

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

N-(1-Isobutyl-8-methyl-1H-pyrazolo[3,4-b]chinolin-3-yl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-(1-Isobutyl-8-méthyl-1H-pyrazolo[3,4-b]quinoléin-3-yl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-(1-Isobutyl-8-methyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[(3Z)-1-Isobutyl-8-methyl-1,2-dihydro-3H-pyrazolo[3,4-b]quinolin-3-ylidene]-2,2-dimethylpropanamide
Propanamide, 2,2-dimethyl-N-[8-methyl-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]quinolin-3-yl]- [ACD/Index Name]
propanamide, N-[(3Z)-1,2-dihydro-8-methyl-1-(2-methylpropyl)-3H-pyrazolo[3,4-b]quinolin-3-ylidene]-2,2-dimethyl-
2,2-dimethyl-N-[(3Z)-8-methyl-1-(2-methylpropyl)-1,2-dihydro-3H-pyrazolo[3,4-b]quinolin-3-ylidene]propanamide
2,2-dimethyl-N-[8-methyl-1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]propanamide
713086-93-2 [RN]
N-(1-isobutyl-8-methyl-pyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethyl-propionamide

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

ZINC05478590 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 554.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 289.1±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1821.93
    ACD/KOC (pH 5.5): 7445.88
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1874.67
    ACD/KOC (pH 7.4): 7661.44
    Polar Surface Area: 60 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 39.7±7.0 dyne/cm
    Molar Volume: 291.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-011  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  0.1093
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -12.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6673
   Biowin2 (Non-Linear Model)     :   0.4373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1100  (months      )
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0254
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3572
 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):  9.24E-007 Pa (6.93E-009 mm Hg)
  Log Koa (Koawin est  ): 16.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  1.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0847 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.119E+005
      Log Koc:  5.049 

 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 = 2.648 (BCF = 444.2)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.584E+011  hours   (6.6E+009 days)
    Half-Life from Model Lake : 1.728E+012  hours   (7.2E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       5.81e-006       8.53         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement