ChemSpider 2D Image | Enterolactone | C18H18O4

Enterolactone

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID8860823
  • defined stereocentres - 2 of 2 defined stereocentres


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Enterolactone [Wiki]
(3R,4R)-3,4-Bis(3-hydroxybenzyl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3R,4R)-3,4-Bis(3-hydroxybenzyl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3R,4R)-3,4-Bis(3-hydroxybenzyl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(3R,4R)-3,4-Bis(3-hydroxybenzyl)dihydrofuran-2(3H)-one
2(3H)-Furanone, dihydro-3,4-bis((3-hydroxyphenyl)methyl)-, (3R,4R)-rel-
2(3H)-Furanone, dihydro-3,4-bis((3-hydroxyphenyl)methyl)-, trans-
2(3H)-Furanone, dihydro-3,4-bis[(3-hydroxyphenyl)methyl]-, (3R,4R)- [ACD/Index Name]
78473-71-9 [RN]
Compound 180/442
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45199_FLUKA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 209.0±16.7 °C
Index of Refraction: 1.635
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.24
ACD/KOC (pH 5.5): 549.60
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.96
ACD/KOC (pH 7.4): 546.44
Polar Surface Area: 67 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 229.7±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-011  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  220.6
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   4.45E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.356E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1207
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2957
   Biowin6 (MITI Non-Linear Model):   0.1219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1213
 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):  3.05E-007 Pa (2.29E-009 mm Hg)
  Log Koa (Koawin est  ): 15.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83 
       Octanol/air (Koa) model:  252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.2734 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.084E+004
      Log Koc:  4.958 

 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 = 1.406 (BCF = 25.44)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.273E+012  hours   (9.469E+010 days)
    Half-Life from Model Lake : 2.479E+013  hours   (1.033E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.83e-006       1.49         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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