ChemSpider 2D Image | 8-hydroxypinoresinol | C20H22O7

8-hydroxypinoresinol

  • Molecular FormulaC20H22O7
  • Average mass374.384 Da
  • Monoisotopic mass374.136566 Da
  • ChemSpider ID2280027

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3aS,4R,6aR)-1,4-Bis(4-hydroxy-3-methoxyphenyl)dihydro-1H,3H-furo[3,4-c]furan-3a(4H)-ol [ACD/IUPAC Name]
(1S,3aS,4R,6aR)-1,4-Bis(4-hydroxy-3-methoxyphenyl)dihydro-1H,3H-furo[3,4-c]furan-3a(4H)-ol [German] [ACD/IUPAC Name]
(1S,3aS,4R,6aR)-1,4-Bis(4-hydroxy-3-méthoxyphényl)dihydro-1H,3H-furo[3,4-c]furan-3a(4H)-ol [French] [ACD/IUPAC Name]
1H,3H-Furo[3,4-c]furan-3a(4H)-ol, dihydro-1,4-bis(4-hydroxy-3-methoxyphenyl)-, (1S,3aS,4R,6aR)- [ACD/Index Name]
81426-17-7 [RN]
8-hydroxypinoresinol
(3R,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471274/

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

AIDS214634 [DBID]
AIDS-214634 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 605.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 320.1±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.93
    ACD/KOC (pH 5.5): 166.84
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.86
    ACD/KOC (pH 7.4): 165.57
    Polar Surface Area: 98 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 270.0±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-013  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  5160
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.509E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -21.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1861
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1389  (months      )
   Biowin4 (Primary Survey Model) :   3.3683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2703
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3613
 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):  9.13E-009 Pa (6.85E-011 mm Hg)
  Log Koa (Koawin est  ): 22.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  328 
       Octanol/air (Koa) model:  3.81E+009 
   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 = 141.7597 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 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    :  154
      Log Koc:  2.188 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.17E+020  hours   (9.043E+018 days)
    Half-Life from Model Lake : 2.368E+021  hours   (9.865E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.1e-012        1.81         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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