ChemSpider 2D Image | MATAIRESINOL | C20H22O6


  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID106491
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source

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

(3R,4R)-3,4-Bis(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3R,4R)-3,4-Bis(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3R,4R)-3,4-Bis(4-hydroxy-3-méthoxybenzyl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)- [ACD/Index Name]
T5OVTJ C1R DQ CO1& D1R DQ CO1 &&(3R,4R)- Form [WLN]

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

40043_FLUKA [DBID]
AIDS030806 [DBID]
AIDS-030806 [DBID]
C10682 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 212.3±22.2 °C
Index of Refraction: 1.605
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.70
ACD/KOC (pH 5.5): 335.43
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.59
ACD/KOC (pH 7.4): 333.88
Polar Surface Area: 85 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 277.7±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-013  (Modified Grain method)
    Subcooled liquid VP: 9.35E-011 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):  50.71
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-017  atm-m3/mole
   Group Method:   2.94E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.221E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -14.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3559
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4919
   Biowin6 (MITI Non-Linear Model):   0.2202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5090
 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):  1.25E-008 Pa (9.35E-011 mm Hg)
  Log Koa (Koawin est  ): 17.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  241 
       Octanol/air (Koa) model:  3.22E+004 
   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 =  81.8775 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.796E+004
      Log Koc:  4.681 

 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 = 1.136 (BCF = 13.67)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.77E+012  hours   (1.571E+011 days)
    Half-Life from Model Lake : 4.113E+013  hours   (1.714E+012 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       3.53e-005       3.13         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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