ChemSpider 2D Image | (R)-Equol | C15H14O3

(R)-Equol

  • Molecular FormulaC15H14O3
  • Average mass242.270 Da
  • Monoisotopic mass242.094299 Da
  • ChemSpider ID5323218

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-Equol
(+)-equol
(3R)-3-(4-Hydroxyphenyl)-7-chromanol [ACD/IUPAC Name]
(3R)-3-(4-Hydroxyphenyl)-7-chromanol [German] [ACD/IUPAC Name]
(3R)-3-(4-Hydroxyphényl)-7-chromanol [French] [ACD/IUPAC Name]
(3R)-3-(4-Hydroxyphenyl)chroman-7-ol
221054-79-1 [RN]
2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3R)- [ACD/Index Name]
2V8RAP1HXA
Equol [Wiki]
More...

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

C14131 [DBID]
ZINC00388660 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 441.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 220.9±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 68.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.04
    ACD/KOC (pH 5.5): 1058.65
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.42
    ACD/KOC (pH 7.4): 1053.07
    Polar Surface Area: 50 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 188.4±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    MP  (exp database):  189.5 deg C
    Subcooled liquid VP: 6.96E-007 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):  72.3
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-013  atm-m3/mole
   Group Method:   2.45E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.820E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1051
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3269
   Biowin6 (MITI Non-Linear Model):   0.2781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1844
 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):  9.28E-005 Pa (6.96E-007 mm Hg)
  Log Koa (Koawin est  ): 14.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.539 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.7883 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.63 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.141E+004
      Log Koc:  4.617 

 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 = 2.129 (BCF = 134.5)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.72E+009  hours   (1.55E+008 days)
    Half-Life from Model Lake : 4.058E+010  hours   (1.691E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       8.06e-006       1.18         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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