ChemSpider 2D Image | Methyl [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate | C16H16O7

Methyl [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate

  • Molecular FormulaC16H16O7
  • Average mass320.294 Da
  • Monoisotopic mass320.089600 Da
  • ChemSpider ID793471

More details:

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

[7-(2-Méthoxy-2-oxoéthoxy)-4-méthyl-2-oxo-2H-chromén-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate [ACD/IUPAC Name]
Methyl-[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetat [German] [ACD/IUPAC Name]
(7-Methoxycarbonylmethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid methyl ester
887691-36-3 [RN]
methyl 2-[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]acetate
methyl 2-{3-[(methoxycarbonyl)methyl]-4-methyl-2-oxochromen-7-yloxy}acetate

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

ZINC00489470 [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: 470.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 209.1±28.8 °C
    Index of Refraction: 1.533
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.22
    ACD/KOC (pH 5.5): 399.26
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.22
    ACD/KOC (pH 7.4): 399.26
    Polar Surface Area: 88 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 251.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-007  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  287.5
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.873E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -8.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2495
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1104
   Biowin6 (MITI Non-Linear Model):   0.9615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0566
 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):  0.000272 Pa (2.04E-006 mm Hg)
  Log Koa (Koawin est  ): 10.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.00873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.285 
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9776 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 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): 0.377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1542
      Log Koc:  3.188 

 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 = 0.663 (BCF = 4.597)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.587E+007  hours   (1.078E+006 days)
    Half-Life from Model Lake : 2.822E+008  hours   (1.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00113         0.288        1000       
   Water     25.9            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 668 hr

    Click to predict properties on the Chemicalize site


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