ChemSpider 2D Image | lariciresinol 3a-acetate | C22H26O7

lariciresinol 3a-acetate

  • Molecular FormulaC22H26O7
  • Average mass402.438 Da
  • Monoisotopic mass402.167847 Da
  • ChemSpider ID8844154

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2S,3R,4R)-4-(4-Hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl acetate [ACD/IUPAC Name]
[(2S,3R,4R)-4-(4-Hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl-acetat [German] [ACD/IUPAC Name]
3-Furanmethanol, tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, α-acetate, (2S,3R,4R)- [ACD/Index Name]
Acétate de [(2S,3R,4R)-4-(4-hydroxy-3-méthoxybenzyl)-2-(4-hydroxy-3-méthoxyphényl)tétrahydro-3-furanyl]méthyle [French] [ACD/IUPAC Name]
lariciresinol 3a-acetate
[(2S,3R,4R)-2-(4-Hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
[79114-77-5] [RN]
79114-77-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464991/
Lariciresinol acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 566.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 194.3±23.6 °C
Index of Refraction: 1.570
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.74
ACD/KOC (pH 5.5): 545.45
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.50
ACD/KOC (pH 7.4): 542.72
Polar Surface Area: 94 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 324.7±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  4.121
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -17.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9329
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4581
   Biowin6 (MITI Non-Linear Model):   0.1410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3530
 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):  2.17E-008 Pa (1.63E-010 mm Hg)
  Log Koa (Koawin est  ): 20.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  138 
       Octanol/air (Koa) model:  1.5E+008 
   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 =  99.5618 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 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    :  1.468E+004
      Log Koc:  4.167 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.875 (BCF = 74.98)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+016  hours   (5.599E+014 days)
    Half-Life from Model Lake : 1.466E+017  hours   (6.109E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       5.17e-009       2.58         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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