ChemSpider 2D Image | 4-Hydroxy-1-isobutyl-N-(2-methyl-4-oxo-3(4H)-quinazolinyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide | C23H26N4O4

4-Hydroxy-1-isobutyl-N-(2-methyl-4-oxo-3(4H)-quinazolinyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

  • Molecular FormulaC23H26N4O4
  • Average mass422.477 Da
  • Monoisotopic mass422.195404 Da
  • ChemSpider ID21338411

More details:

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

3-Quinolinecarboxamide, 1,2,5,6,7,8-hexahydro-4-hydroxy-N-(2-methyl-4-oxo-3(4H)-quinazolinyl)-1-(2-methylpropyl)-2-oxo- [ACD/Index Name]
4-Hydroxy-1-isobutyl-N-(2-methyl-4-oxo-3(4H)-chinazolinyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
4-Hydroxy-1-isobutyl-N-(2-méthyl-4-oxo-3(4H)-quinazolinyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4-Hydroxy-1-isobutyl-N-(2-methyl-4-oxo-3(4H)-quinazolinyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide [ACD/IUPAC Name]
4-hydroxy-N-(2-methyl-4-oxo-3-quinazolinyl)-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
2-hydroxy-1-isobutyl-4-keto-N-(4-keto-2-methyl-quinazolin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
497246-90-9 [RN]
4-Hydroxy-1-isobutyl-N-(2-methyl-4-oxoquinazolin-3(4H)-yl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
4-hydroxy-N-(2-methyl-4-oxoquinazolin-3(4H)-yl)-1-(2-methylpropyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
4-hydroxy-N-(2-methyl-4-oxoquinazolin-3-yl)-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

    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: 1.677
    Molar Refractivity: 115.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.83
    ACD/LogD (pH 7.4): -1.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 306.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-020  (Modified Grain method)
    Subcooled liquid VP: 5.17E-017 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):  8.769
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4449.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -18.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9153
   Biowin2 (Non-Linear Model)     :   0.6939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8394
 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):  6.89E-015 Pa (5.17E-017 mm Hg)
  Log Koa (Koawin est  ): 21.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E+008 
       Octanol/air (Koa) model:  1.35E+009 
   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 =  75.2059 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.669983 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   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    :  2927
      Log Koc:  3.466 

 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 = 1.467 (BCF = 29.29)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.193E+017  hours   (1.747E+016 days)
    Half-Life from Model Lake : 4.574E+018  hours   (1.906E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00072         0.0657       1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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