ChemSpider 2D Image | Hydroxymatairesinol | C20H22O7

Hydroxymatairesinol

  • Molecular FormulaC20H22O7
  • Average mass374.384 Da
  • Monoisotopic mass374.136566 Da
  • ChemSpider ID9123982

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3R,4R)-4-[(S)-Hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3R,4R)-4-[(S)-Hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3R,4R)-4-[(S)-Hydroxy(4-hydroxy-3-méthoxyphényl)méthyl]-3-(4-hydroxy-3-méthoxybenzyl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, dihydro-4-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)- [ACD/Index Name]
20268-71-7 [RN]
Hydroxymatairesinol [Wiki]
(-)-Hydroxymatairesinol
(3R,4R)-4-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
(3R,4R)-4-[(S)-HYDROXY(4-HYDROXY-3-METHOXYPHENYL)METHYL]-3-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]OXOLAN-2-ONE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 634.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 227.0±25.0 °C
Index of Refraction: 1.622
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 77.11
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.73
Polar Surface Area: 105 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 276.0±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-014  (Modified Grain method)
    Subcooled liquid VP: 2.71E-012 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):  2699
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1121.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.318E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -19.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4523
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6514
   Biowin6 (MITI Non-Linear Model):   0.4170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7966
 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):  3.61E-010 Pa (2.71E-012 mm Hg)
  Log Koa (Koawin est  ): 20.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+003 
       Octanol/air (Koa) model:  2.61E+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 =  87.5567 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 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    :  2449
      Log Koc:  3.389 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.95E+017  hours   (2.896E+016 days)
    Half-Life from Model Lake : 7.582E+018  hours   (3.159E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.13e-008       2.93         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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