ChemSpider 2D Image | (R)-[(3R,4R)-4-(3,4-Dimethoxybenzyl)-5-oxotetrahydro-3-furanyl](3,4-dimethoxyphenyl)methyl acetate | C24H28O8

(R)-[(3R,4R)-4-(3,4-Dimethoxybenzyl)-5-oxotetrahydro-3-furanyl](3,4-dimethoxyphenyl)methyl acetate

  • Molecular FormulaC24H28O8
  • Average mass444.474 Da
  • Monoisotopic mass444.178406 Da
  • ChemSpider ID10276596

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(R)-[(3R,4R)-4-(3,4-Dimethoxybenzyl)-5-oxotetrahydro-3-furanyl](3,4-dimethoxyphenyl)methyl acetate [ACD/IUPAC Name]
(R)-[(3R,4R)-4-(3,4-Dimethoxybenzyl)-5-oxotetrahydro-3-furanyl](3,4-dimethoxyphenyl)methyl-acetat [German] [ACD/IUPAC Name]
2(3H)-Furanone, 4-[(R)-(acetyloxy)(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]dihydro-, (3R,4R)- [ACD/Index Name]
Acétate de (R)-[(3R,4R)-4-(3,4-diméthoxybenzyl)-5-oxotétrahydro-3-furanyl](3,4-diméthoxyphényl)méthyle [French] [ACD/IUPAC Name]
[74892-45-8] [RN]
5-Acetoxymatairesinol dimethyl ether
74892-45-8 [RN]
MFCD20260462

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 586.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 251.9±30.2 °C
    Index of Refraction: 1.548
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 82.47
    ACD/KOC (pH 5.5): 819.03
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.47
    ACD/KOC (pH 7.4): 819.03
    Polar Surface Area: 90 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 366.1±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-012  (Modified Grain method)
    Subcooled liquid VP: 1.75E-009 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):  13
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -11.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4666
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1900  (months      )
   Biowin4 (Primary Survey Model) :   3.9043  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8887
   Biowin6 (MITI Non-Linear Model):   0.6922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7916
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  49.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7481 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.176E+004
      Log Koc:  4.913 

 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 = 1.188 (BCF = 15.42)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.588E+010  hours   (1.495E+009 days)
    Half-Life from Model Lake : 3.914E+011  hours   (1.631E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.000159        2.5          1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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