ChemSpider 2D Image | (+)-Pinoresinol | C20H22O6

(+)-Pinoresinol

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID66116
  • defined stereocentres - 4 of 4 defined stereocentres


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(+)-Pinoresinol
4,4'-(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol) [ACD/IUPAC Name]
4,4'-(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol) [German] [ACD/IUPAC Name]
4,4'-(1S,3aR,4S,6aR)-Tétrahydro-1H,3H-furo[3,4-c]furane-1,4-diylbis(2-méthoxyphénol) [French] [ACD/IUPAC Name]
487-36-5 [RN]
Phenol, 4,4'-[(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis[2-methoxy- [ACD/Index Name]
Pinoresinol
V4N1UDY811
(7α,7'α,8α,8'α)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol
[487-36-5]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS012018 [DBID]
AIDS-012018 [DBID]
C10872 [DBID]
NSC 35444 [DBID]
NSC35444 [DBID]
  • Miscellaneous
    • Chemical Class:

      An enantiomer of pinoresinol having (+)-1<stereo>S</stereo>,3a<stereo>R</stereo>,4<stereo>S</stereo>,6a<stereo>R</stereo>-configuration. ChEBI CHEBI:40

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 290.4±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.39
ACD/KOC (pH 5.5): 257.59
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.27
ACD/KOC (pH 7.4): 255.74
Polar Surface Area: 77 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 278.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  104
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  500.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.116E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -17.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3776
   Biowin2 (Non-Linear Model)     :   0.0675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2627
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0124
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 19.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  4.4E+006 
   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 = 108.2001 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3293
      Log Koc:  3.518 

 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 = 0.855 (BCF = 7.154)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.751E+015  hours   (3.23E+014 days)
    Half-Life from Model Lake : 8.456E+016  hours   (3.523E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       1.11e-009       2.37         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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