ChemSpider 2D Image | Methyl 4-[(5,7-diacetoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate | C22H18O9

Methyl 4-[(5,7-diacetoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate

  • Molecular FormulaC22H18O9
  • Average mass426.373 Da
  • Monoisotopic mass426.095093 Da
  • ChemSpider ID1005745

More details:






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

4-[(5,7-Diacétoxy-2-méthyl-4-oxo-4H-chromén-3-yl)oxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[5,7-bis(acetyloxy)-2-methyl-4-oxo-4H-1-benzopyran-3-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl 4-[(5,7-diacetoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate [ACD/IUPAC Name]
Methyl-4-[(5,7-diacetoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoat [German] [ACD/IUPAC Name]
3-(4-(methoxycarbonyl)phenoxy)-2-methyl-4-oxo-4H-chromene-5,7-diyl diacetate
4-(5,7-Diacetoxy-2-methyl-4-oxo-4H-chromen-3-yloxy)-benzoic acid methyl ester
7-acetyloxy-3-[4-(methoxycarbonyl)phenoxy]-2-methyl-4-oxochromen-5-yl acetate
C22H18O9
methyl 4-{[5,7-bis(acetyloxy)-2-methyl-4-oxo-4H-chromen-3-yl]oxy}benzoate

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

ZINC00952677 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 568.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 247.3±30.2 °C
Index of Refraction: 1.581
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.43
ACD/KOC (pH 5.5): 2105.47
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.43
ACD/KOC (pH 7.4): 2105.47
Polar Surface Area: 114 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 315.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  3.202
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9993 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 :   2.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3377
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5388  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0340
   Biowin6 (MITI Non-Linear Model):   0.8620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4249
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  41.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6973 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1914
      Log Koc:  3.282 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.554E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.062  days   
  Kb Half-Life at pH 7:      10.619  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.999 (BCF = 9.984)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.212E+009  hours   (1.755E+008 days)
    Half-Life from Model Lake : 4.595E+010  hours   (1.915E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000221        0.773        1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.544           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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