ChemSpider 2D Image | MFCD00667282 | C21H20O9

MFCD00667282

  • Molecular FormulaC21H20O9
  • Average mass416.378 Da
  • Monoisotopic mass416.110718 Da
  • ChemSpider ID10502241

More details:

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

2(5H)-Furanone, 4-hydroxy-3-[(6-hydroxy-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
4-Hydroxy-3-[(6-hydroxy-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-2(5H)-furanon [German] [ACD/IUPAC Name]
4-Hydroxy-3-[(6-hydroxy-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-2(5H)-furanone [ACD/IUPAC Name]
4-Hydroxy-3-[(6-hydroxy-1,3-benzodioxol-5-yl)(3,4,5-triméthoxyphényl)méthyl]-2(5H)-furanone [French] [ACD/IUPAC Name]
MFCD00667282
4-HO-3-((6-HO-BENZO(1,3)DIOXOL-5-YL)-(3,4,5-TRIMETHOXY-PH)-ME)-5H-FURAN-2-ONE
4-hydroxy-3-[(6-hydroxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-2,5-dihydrofuran-2-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 657.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 233.6±25.0 °C
Index of Refraction: 1.639
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 286.3±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-016  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  1146
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63132 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -18.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7123
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0824
   Biowin6 (MITI Non-Linear Model):   0.9115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1697
 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):  1.72E-011 Pa (1.29E-013 mm Hg)
  Log Koa (Koawin est  ): 19.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+005 
       Octanol/air (Koa) model:  1.93E+007 
   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 = 246.3530 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  7938
      Log Koc:  3.900 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.116 (BCF = 1.307)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.347E+017  hours   (1.394E+016 days)
    Half-Life from Model Lake : 3.651E+018  hours   (1.521E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.6e-007        0.239        1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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