ChemSpider 2D Image | (-)-medioresinol | C21H24O7

(-)-medioresinol

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID158029

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(-)-medioresinol
(+)-Medioresinol
4-[(1S,3aR,4S,6aR)-4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenol [ACD/IUPAC Name]
4-[(1S,3aR,4S,6aR)-4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenol [German] [ACD/IUPAC Name]
4-[(1S,3aR,4S,6aR)-4-(4-Hydroxy-3-méthoxyphényl)tétrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-diméthoxyphénol [French] [ACD/IUPAC Name]
40957-99-1 [RN]
Phenol, 2,6-dimethoxy-4-[(1S,3aR,4S,6aR)-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]- [ACD/Index Name]
[40957-99-1] [RN]
4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
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  • Miscellaneous

    • Chemical Class:

      A lignan that is tetrahydro-1<element>H</element>,3<element>H</element>-furo[3,4-<ital>c</ital>]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxypheny l group at position 4. It has been isolated from the stems of <ital>Sinocalamus affinis</ital>. ChEBI CHEBI:67644
      A lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxypheny; l group at position 4. It has been isolated from the stems of Sinocalamus affinis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67644
      A lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from th e stems of Sinocalamus affinis. ChEBI CHEBI:67644

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 302.0±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.19
ACD/KOC (pH 5.5): 156.78
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.13
ACD/KOC (pH 7.4): 155.67
Polar Surface Area: 87 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 302.3±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 3.01E-010 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):  96.16
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -18.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4953
   Biowin2 (Non-Linear Model)     :   0.3093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3608
   Biowin6 (MITI Non-Linear Model):   0.0718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2063
 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):  4.01E-008 Pa (3.01E-010 mm Hg)
  Log Koa (Koawin est  ): 20.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.8 
       Octanol/air (Koa) model:  4.92E+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 = 238.7855 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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    :  1.052E+004
      Log Koc:  4.022 

 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 = 0.720 (BCF = 5.245)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+017  hours   (5.697E+015 days)
    Half-Life from Model Lake : 1.491E+018  hours   (6.214E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.63e-010       1.07         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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