ChemSpider 2D Image | 5-Acetyl-8-(benzyloxy)-2(1H)-quinolinone | C18H15NO3

5-Acetyl-8-(benzyloxy)-2(1H)-quinolinone

  • Molecular FormulaC18H15NO3
  • Average mass293.317 Da
  • Monoisotopic mass293.105194 Da
  • ChemSpider ID10626960

More details:

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

1-[2-Hydroxy-8-(phenylmethoxy)-5-quinolinyl]ethanone
1-[8-(Benzyloxy)-2-hydroxyquinolin-5-yl]ethanone
2(1H)-Quinolinone, 5-acetyl-8-(phenylmethoxy)- [ACD/Index Name]
5-acetyl-8-(benzyloxy)-1,2-dihydroquinolin-2-one
5-Acetyl-8-(benzyloxy)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
5-Acétyl-8-(benzyloxy)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
5-Acetyl-8-(benzyloxy)-2(1H)-quinolinone [ACD/IUPAC Name]
5-Acetyl-8-(phenylmethoxy)-2(1H)-quinolinone
93609-84-8 [RN]
Ethanone, 1-[2-hydroxy-8-(phenylmethoxy)-5-quinolinyl]-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 569.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.0±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.70
    ACD/KOC (pH 5.5): 545.13
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.66
    ACD/KOC (pH 7.4): 544.73
    Polar Surface Area: 55 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 238.3±3.0 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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-010  (Modified Grain method)
    Subcooled liquid VP: 5.81E-008 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):  55.75
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.798E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -12.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0849
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2937
   Biowin6 (MITI Non-Linear Model):   0.1084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6295
 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):  7.75E-006 Pa (5.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1184 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.463 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): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  639.8
      Log Koc:  2.806 

 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 = 0.607 (BCF = 4.05)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+011  hours   (7.266E+009 days)
    Half-Life from Model Lake : 1.902E+012  hours   (7.927E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       9.84e-007       3.58         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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