ChemSpider 2D Image | MFCD01540202 | C16H16O8

MFCD01540202

  • Molecular FormulaC16H16O8
  • Average mass336.293 Da
  • Monoisotopic mass336.084503 Da
  • ChemSpider ID2837947

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

2,2'-[(4-Méthyl-2-oxo-2H-chromène-5,7-diyl)bis(oxy)]diacétate de diméthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(4-methyl-2-oxo-2H-1-benzopyran-5,7-diyl)bis(oxy)]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 2,2'-[(4-methyl-2-oxo-2H-chromene-5,7-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Dimethyl-2,2'-[(4-methyl-2-oxo-2H-chromen-5,7-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
METHYL ((5-(2-METHOXY-2-OXOETHOXY)-4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)ACETATE
methyl {[5-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
MFCD01540202
(7-Methoxycarbonylmethoxy-4-methyl-2-oxo-2H-chromen-5-yloxy)-acetic acid methyl ester
307549-42-4 [RN]
methyl 2-[5-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-7-yl]oxyacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04387722 [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: 499.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 222.0±28.8 °C
    Index of Refraction: 1.536
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.56
    ACD/KOC (pH 5.5): 161.78
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.56
    ACD/KOC (pH 7.4): 161.78
    Polar Surface Area: 97 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 256.1±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-008  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  577.6
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.918E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3738
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7604  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2560
   Biowin6 (MITI Non-Linear Model):   0.9818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2566
 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):  0.00013 Pa (9.72E-007 mm Hg)
  Log Koa (Koawin est  ): 10.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.0111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  0.47 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.5186 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  633.5
      Log Koc:  2.802 

 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 = 0.303 (BCF = 2.011)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.942E+007  hours   (4.142E+006 days)
    Half-Life from Model Lake : 1.085E+009  hours   (4.519E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00046         0.709        1000       
   Water     31.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 630 hr

    Click to predict properties on the Chemicalize site


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