ChemSpider 2D Image | 2-Hydroxy-4-oxo-N-(4-oxo-2-propyl-3(4H)-quinazolinyl)-1,4-dihydro-3-quinolinecarboxamide | C21H18N4O4

2-Hydroxy-4-oxo-N-(4-oxo-2-propyl-3(4H)-quinazolinyl)-1,4-dihydro-3-quinolinecarboxamide

  • Molecular FormulaC21H18N4O4
  • Average mass390.392 Da
  • Monoisotopic mass390.132813 Da
  • ChemSpider ID571736

More details:

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

2-Hydroxy-4-oxo-N-(4-oxo-2-propyl-3(4H)-chinazolinyl)-1,4-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
2-Hydroxy-4-oxo-N-(4-oxo-2-propyl-3(4H)-quinazolinyl)-1,4-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-Hydroxy-4-oxo-N-(4-oxo-2-propyl-3(4H)-quinazolinyl)-1,4-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]
3-Quinolinecarboxamide, 1,2-dihydro-4-hydroxy-2-oxo-N-(4-oxo-2-propyl-3(4H)-quinazolinyl)-
3-Quinolinecarboxamide, 1,4-dihydro-2-hydroxy-4-oxo-N-(4-oxo-2-propyl-3(4H)-quinazolinyl)- [ACD/Index Name]
4-Hydroxy-2-oxo-N-(4-oxo-2-propylquinazolin-3(4H)-yl)-1,2-dihydroquinoline-3-carboxamide
2,4-dihydroxy-N-(4-oxo-2-propylquinazolin-3(4H)-yl)quinoline-3-carboxamide
2,4-Dihydroxy-quinoline-3-carboxylic acid (4-oxo-2-propyl-4H-quinazolin-3-yl)-amide
302800-62-0 [RN]
4-hydroxy-2-oxo-N-(4-oxo-2-propylquinazolin-3-yl)-1H-quinoline-3-carboxamide

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

AG-690/11765352 [DBID]
MLS000078950 [DBID]
SMR000036270 [DBID]
ZINC01029234 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.711
    Molar Refractivity: 105.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.18
    ACD/KOC (pH 5.5): 21.21
    ACD/LogD (pH 7.4): -1.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 111 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 61.4±7.0 dyne/cm
    Molar Volume: 269.6±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-019  (Modified Grain method)
    Subcooled liquid VP: 2.01E-016 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):  107.9
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  538.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.855E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -20.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4935
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5361
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4919
 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):  2.68E-014 Pa (2.01E-016 mm Hg)
  Log Koa (Koawin est  ): 22.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+008 
       Octanol/air (Koa) model:  2.79E+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 =  71.4597 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.796 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  91.34
      Log Koc:  1.961 

 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 = -0.177 (BCF = 0.6659)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.109E+018  hours   (3.795E+017 days)
    Half-Life from Model Lake : 9.937E+019  hours   (4.14E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.34e-005       2.82         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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