ChemSpider 2D Image | 2-Oxo-2-phenylethyl 6-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxylate | C19H15NO4

2-Oxo-2-phenylethyl 6-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxylate

  • Molecular FormulaC19H15NO4
  • Average mass321.327 Da
  • Monoisotopic mass321.100098 Da
  • ChemSpider ID653246

More details:

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

2-Oxo-2-phenylethyl 6-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxylate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-6-methyl-2-oxo-1,2-dihydro-4-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 1,2-dihydro-6-methyl-2-oxo-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
6-Méthyl-2-oxo-1,2-dihydro-4-quinoléinecarboxylate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
2-Hydroxy-6-methyl-quinoline-4-carboxylic acid 2-oxo-2-phenyl-ethyl ester
2-keto-6-methyl-1H-quinoline-4-carboxylic acid phenacyl ester
2-oxo-2-phenylethyl 2-hydroxy-6-methylquinoline-4-carboxylate
355394-14-8 [RN]
PHENACYL 2-HYDROXY-6-METHYLQUINOLINE-4-CARBOXYLATE
Phenacyl 6-methyl-2-oxo-1H-quinoline-4-carboxylate

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

AK-918/13280004 [DBID]
MLS000705523 [DBID]
SMR000231125 [DBID]
ZINC00191455 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 566.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.3±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.88
    ACD/KOC (pH 5.5): 666.77
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.85
    ACD/KOC (pH 7.4): 666.45
    Polar Surface Area: 72 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 249.9±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  13.22
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.838E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1685
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5071
   Biowin6 (MITI Non-Linear Model):   0.2975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9164
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 16.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  1.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8427 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.042 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412.6
      Log Koc:  2.616 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.231E-002  L/mol-sec
  Kb Half-Life at pH 8:     248.303  days   
  Kb Half-Life at pH 7:       6.798  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.023 (BCF = 10.54)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+012  hours   (4.246E+010 days)
    Half-Life from Model Lake : 1.112E+013  hours   (4.632E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       7.19e-007       3.11         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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