ChemSpider 2D Image | 4-Acetylphenyl 2-oxo-2H-chromene-3-carboxylate | C18H12O5

4-Acetylphenyl 2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC18H12O5
  • Average mass308.285 Da
  • Monoisotopic mass308.068481 Da
  • ChemSpider ID621664

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, 4-acetylphenyl ester [ACD/Index Name]
2-Oxo-2H-chromène-3-carboxylate de 4-acétylphényle [French] [ACD/IUPAC Name]
4-Acetylphenyl 2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
4-Acetylphenyl-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
(4-acetylphenyl) 2-oxochromene-3-carboxylate
325805-39-8 [RN]
4-acetylphenyl 2-oxochromene-3-carboxylate
MFCD00732032

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

EU-0074864 [DBID]
ZINC00105821 [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: 542.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 242.7±30.2 °C
    Index of Refraction: 1.619
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 121.73
    ACD/KOC (pH 5.5): 1082.26
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.73
    ACD/KOC (pH 7.4): 1082.26
    Polar Surface Area: 70 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 229.8±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-009  (Modified Grain method)
    Subcooled liquid VP: 2.09E-007 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):  212.2
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.615E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -9.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9560
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8386  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6725
   Biowin6 (MITI Non-Linear Model):   0.5892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1286
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.79E-005 Pa (2.09E-007 mm Hg)
  Log Koa (Koawin est  ): 11.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.0877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4710 E-12 cm3/molecule-sec
      Half-Life =     0.739 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.870 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): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425.6
      Log Koc:  2.629 

 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 = 0.005 (BCF = 1.012)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+008  hours   (6.11E+006 days)
    Half-Life from Model Lake :   1.6E+009  hours   (6.666E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000832        7.53         1000       
   Water     22.7            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 710 hr

    Click to predict properties on the Chemicalize site


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