ChemSpider 2D Image | MFCD00584536 | C21H18O8

MFCD00584536

  • Molecular FormulaC21H18O8
  • Average mass398.363 Da
  • Monoisotopic mass398.100159 Da
  • ChemSpider ID850325

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

2,2'-[(4-Oxo-2-phényl-4H-chromène-5,7-diyl)bis(oxy)]diacétate de diméthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(4-oxo-2-phenyl-4H-1-benzopyran-5,7-diyl)bis(oxy)]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 2,2'-[(4-oxo-2-phenyl-4H-chromene-5,7-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Dimethyl-2,2'-[(4-oxo-2-phenyl-4H-chromen-5,7-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
methyl {[5-(2-methoxy-2-oxoethoxy)-4-oxo-2-phenyl-4H-chromen-7-yl]oxy}acetate
MFCD00584536
(7-METHOXYCARBONYLMETHOXY-4-OXO-2-PH-4H-CHROMEN-5-YLOXY)-ACETIC ACID ME ESTER
306729-89-5 [RN]
AC1LJW8U
AC1Q4491
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00626104 [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: 573.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 250.8±30.2 °C
    Index of Refraction: 1.578
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.96
    ACD/KOC (pH 5.5): 470.01
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.96
    ACD/KOC (pH 7.4): 470.01
    Polar Surface Area: 97 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 300.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-010  (Modified Grain method)
    Subcooled liquid VP: 5.16E-008 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):  14.02
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5656 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.458E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4369
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0813
   Biowin6 (MITI Non-Linear Model):   0.9232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6914
 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):  6.88E-006 Pa (5.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.3826 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  835.3
      Log Koc:  2.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.905E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.620  hours  
  Kb Half-Life at pH 7:       9.008  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.578 (BCF = 3.787)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.255E+010  hours   (1.356E+009 days)
    Half-Life from Model Lake : 3.551E+011  hours   (1.48E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       6.52e-006       0.772        1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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