ChemSpider 2D Image | 5-Acetoxy-3-(3,4-diacetoxyphenyl)-7-methoxy-4H-chromen-4-one | C22H18O9

5-Acetoxy-3-(3,4-diacetoxyphenyl)-7-methoxy-4H-chromen-4-one

  • Molecular FormulaC22H18O9
  • Average mass426.373 Da
  • Monoisotopic mass426.095093 Da
  • ChemSpider ID544812

More details:

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

2-(Acetyloxy)-4-[5-(acetyloxy)-7-methoxy-4-oxo-4H-chromen-3-yl]phenyl acetate
4-(5-Acetoxy-7-methoxy-4-oxo-4H-chromen-3-yl)-1,2-phenylen-diacetat [German] [ACD/IUPAC Name]
4-(5-Acetoxy-7-methoxy-4-oxo-4H-chromen-3-yl)-1,2-phenylene diacetate [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 5-(acetyloxy)-3-[3,4-bis(acetyloxy)phenyl]-7-methoxy- [ACD/Index Name]
5-Acetoxy-3-(3,4-diacetoxyphenyl)-7-methoxy-4H-chromen-4-one
Diacétate de 4-(5-acétoxy-7-méthoxy-4-oxo-4H-chromén-3-yl)-1,2-phénylène [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 616.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 268.3±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.55
ACD/KOC (pH 5.5): 576.97
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.55
ACD/KOC (pH 7.4): 576.97
Polar Surface Area: 114 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 316.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  5.117
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2198 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 :   3.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -12.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.878
      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)    :   1.0320
   Biowin6 (MITI Non-Linear Model):   0.8508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4468
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 15.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  1.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3711 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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): 0.99 (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 :  6.417E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.250  days   
  Kb Half-Life at pH 7:      12.502  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.816 (BCF = 6.542)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+011  hours   (1.354E+010 days)
    Half-Life from Model Lake : 3.545E+012  hours   (1.477E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       3.11e-006       0.779        1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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