ChemSpider 2D Image | 3,7-Diacetoxy-2-(4-acetoxy-3-methoxyphenyl)-4H-chromen-4-one | C22H18O9

3,7-Diacetoxy-2-(4-acetoxy-3-methoxyphenyl)-4H-chromen-4-one

  • Molecular FormulaC22H18O9
  • Average mass426.373 Da
  • Monoisotopic mass426.095093 Da
  • ChemSpider ID544829

More details:






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

2-(4-Acetoxy-3-methoxyphenyl)-4-oxo-4H-chromen-3,7-diyl-diacetat [German] [ACD/IUPAC Name]
2-(4-Acetoxy-3-methoxyphenyl)-4-oxo-4H-chromene-3,7-diyl diacetate [ACD/IUPAC Name]
3-(Acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-4-oxo-4H-chromen-7-yl acetate
3,7-Diacetoxy-2-(4-acetoxy-3-methoxyphenyl)-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3,7-bis(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]- [ACD/Index Name]
Diacétate de 2-(4-acétoxy-3-méthoxyphényl)-4-oxo-4H-chromène-3,7-diyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 556.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 242.1±30.2 °C
Index of Refraction: 1.603
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.67
ACD/KOC (pH 5.5): 602.23
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.67
ACD/KOC (pH 7.4): 602.23
Polar Surface Area: 114 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 303.8±5.0 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) =  2.38

 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):  19.49
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7512 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 :   4.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.397E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -11.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.151
      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  ): 14.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  34.8 
   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 =  74.5230 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.722 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): 0.989 (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 :  9.362E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.566  hours  
  Kb Half-Life at pH 7:       8.569  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.292 (BCF = 1.959)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.92E+010  hours   (1.217E+009 days)
    Half-Life from Model Lake : 3.186E+011  hours   (1.327E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       3.64e-005       1.49         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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