ChemSpider 2D Image | 6-[(2-Hydroxy-4-oxo-4,5-dihydro-3-furanyl)(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-yl acetate | C23H22O10

6-[(2-Hydroxy-4-oxo-4,5-dihydro-3-furanyl)(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-yl acetate

  • Molecular FormulaC23H22O10
  • Average mass458.415 Da
  • Monoisotopic mass458.121307 Da
  • ChemSpider ID3541257

More details:

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

3(2H)-Furanone, 4-[[6-(acetyloxy)-1,3-benzodioxol-5-yl](3,4,5-trimethoxyphenyl)methyl]-5-hydroxy- [ACD/Index Name]
6-[(2-Hydroxy-4-oxo-4,5-dihydro-3-furanyl)(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-yl acetate [ACD/IUPAC Name]
6-[(2-Hydroxy-4-oxo-4,5-dihydro-3-furanyl)(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-[(2-hydroxy-4-oxo-4,5-dihydro-3-furanyl)(3,4,5-triméthoxyphényl)méthyl]-1,3-benzodioxol-5-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 211.0±25.0 °C
Index of Refraction: 1.608
Molar Refractivity: 112.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.70
ACD/KOC (pH 5.5): 25.72
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 325.5±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-015  (Modified Grain method)
    Subcooled liquid VP: 6.19E-013 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):  862.8
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -17.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7562
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1369  (months      )
   Biowin4 (Primary Survey Model) :   3.7415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8160
   Biowin6 (MITI Non-Linear Model):   0.4791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0750
 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):  8.25E-011 Pa (6.19E-013 mm Hg)
  Log Koa (Koawin est  ): 18.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+004 
       Octanol/air (Koa) model:  2.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.2335 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.769 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.29
      Log Koc:  1.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.26E+016  hours   (1.358E+015 days)
    Half-Life from Model Lake : 3.556E+017  hours   (1.482E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.07e-006       0.656        1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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