ChemSpider 2D Image | N-(1-Isobutyl-7-methyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide | C22H21N5O3

N-(1-Isobutyl-7-methyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide

  • Molecular FormulaC22H21N5O3
  • Average mass403.434 Da
  • Monoisotopic mass403.164429 Da
  • ChemSpider ID1179446

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

Benzamide, N-[7-methyl-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]quinolin-3-yl]-4-nitro- [ACD/Index Name]
N-(1-Isobutyl-7-methyl-1H-pyrazolo[3,4-b]chinolin-3-yl)-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-(1-Isobutyl-7-méthyl-1H-pyrazolo[3,4-b]quinoléin-3-yl)-4-nitrobenzamide [French] [ACD/IUPAC Name]
N-(1-Isobutyl-7-methyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide [ACD/IUPAC Name]
674337-83-8 [RN]
AC1LRE43
AGN-PC-0K4ZCH
AKOS003649415
MCULE-7960060854
MolPort-000-755-008
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05164622 [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: 562.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.3±30.1 °C
    Index of Refraction: 1.683
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2686.12
    ACD/KOC (pH 5.5): 9867.63
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2708.62
    ACD/KOC (pH 7.4): 9950.26
    Polar Surface Area: 106 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 297.4±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.32E-011 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):  0.01601
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.190E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -16.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5153
   Biowin2 (Non-Linear Model)     :   0.1234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0090  (months      )
   Biowin4 (Primary Survey Model) :   3.2942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4423
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3801
 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):  1.76E-009 Pa (1.32E-011 mm Hg)
  Log Koa (Koawin est  ): 20.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+003 
       Octanol/air (Koa) model:  6.64E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6488 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.735E+005
      Log Koc:  5.437 

 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 = 2.690 (BCF = 490.3)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.181E+014  hours   (2.159E+013 days)
    Half-Life from Model Lake : 5.652E+015  hours   (2.355E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       1.32e-006       8.96         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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