ChemSpider 2D Image | Ethyl [(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetate | C16H18O5

Ethyl [(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetate

  • Molecular FormulaC16H18O5
  • Average mass290.311 Da
  • Monoisotopic mass290.115417 Da
  • ChemSpider ID1116176

More details:

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

[(3,4,7-Triméthyl-2-oxo-2H-chromén-5-yl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(3,4,7-trimethyl-2-oxo-2H-1-benzopyran-5-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetate [ACD/IUPAC Name]
Ethyl-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetat [German] [ACD/IUPAC Name]
(3,4,7-Trimethyl-2-oxo-2H-chromen-5-yloxy)-acetic acid ethyl ester
690678-87-6 [RN]
ethyl 2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate
ethyl 2-(3,4,7-trimethyl-2-oxochromen-5-yloxy)acetate
MFCD03712730

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

ZINC01164344 [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: 444.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 197.1±28.8 °C
    Index of Refraction: 1.532
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 260.19
    ACD/KOC (pH 5.5): 1864.09
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 260.19
    ACD/KOC (pH 7.4): 1864.09
    Polar Surface Area: 62 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 246.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.47E-006 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):  22.65
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -5.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1443
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8891
   Biowin6 (MITI Non-Linear Model):   0.8611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6084
 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):  0.000463 Pa (3.47E-006 mm Hg)
  Log Koa (Koawin est  ): 9.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  0.000449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.19 
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  0.0347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7686 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.326 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  441.6
      Log Koc:  2.645 

 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 = 1.816 (BCF = 65.44)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.007E+004  hours   (1669 days)
    Half-Life from Model Lake : 4.372E+005  hours   (1.822E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.77  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0121          0.278        1000       
   Water     18.3            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.774           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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