ChemSpider 2D Image | Ethyl [(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate | C16H16O6

Ethyl [(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID769789

More details:

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

[(8-Acétyl-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(8-acetyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Ethyl-[(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
31479-62-6 [RN]
ethyl 2-((8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetate
ethyl 2-(8-acetyl-4-methyl-2-oxochromen-7-yl)oxyacetate
ETHYL 2-[(8-ACETYL-4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETATE
ETHYL 2-[(8-ACETYL-4-METHYL-2-OXOCHROMEN-7-YL)OXY]ACETATE

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

ZINC00452140 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 483.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 215.7±28.8 °C
    Index of Refraction: 1.544
    Molar Refractivity: 76.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.91
    ACD/KOC (pH 5.5): 274.54
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.91
    ACD/KOC (pH 7.4): 274.54
    Polar Surface Area: 79 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 243.6±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-008  (Modified Grain method)
    Subcooled liquid VP: 9.07E-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):  302.9
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.283E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -8.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0898
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9215  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9300
   Biowin6 (MITI Non-Linear Model):   0.8782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5148
 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):  0.000121 Pa (9.07E-007 mm Hg)
  Log Koa (Koawin est  ): 10.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0882 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.418 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.04
      Log Koc:  1.663 

 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 = -0.113 (BCF = 0.771)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.898E+007  hours   (1.624E+006 days)
    Half-Life from Model Lake : 4.253E+008  hours   (1.772E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000562        1.42         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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