ChemSpider 2D Image | 5-{(E)-2-[(2R)-3-(3,5-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]vinyl}benzene-1,3-diol | C28H22O6


  • Molecular FormulaC28H22O6
  • Average mass454.471 Da
  • Monoisotopic mass454.141632 Da
  • ChemSpider ID552752
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-benzenediol, 5-[(E)-2-[(2R)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-2-(4-hydroxyphenyl)-5-benzofuranyl]ethenyl]-
1,3-Benzenediol, 5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-2-(4-hydroxyphenyl)-5-benzofuranyl]ethenyl]- [ACD/Index Name]
5-{(E)-2-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]vinyl}-1,3-benzenediol [ACD/IUPAC Name]
5-{(E)-2-[(2R,3R)-3-(3,5-Dihydroxyphényl)-2-(4-hydroxyphényl)-2,3-dihydro-1-benzofuran-5-yl]vinyl}-1,3-benzènediol [French] [ACD/IUPAC Name]
5-{(E)-2-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]vinyl}-1,3-benzoldiol [German] [ACD/IUPAC Name]
Maximol A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 696.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 375.0±31.5 °C
Index of Refraction: 1.777
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 806.06
ACD/KOC (pH 5.5): 4187.21
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 779.74
ACD/KOC (pH 7.4): 4050.51
Polar Surface Area: 110 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 79.2±3.0 dyne/cm
Molar Volume: 313.3±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-018  (Modified Grain method)
    Subcooled liquid VP: 2.76E-015 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):  0.1319
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -25.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2968
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0239
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0182
 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):  3.68E-013 Pa (2.76E-015 mm Hg)
  Log Koa (Koawin est  ): 31.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E+006 
       Octanol/air (Koa) model:  5.21E+018 
   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 = 267.9429 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 275.5429 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.742 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.949 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.726E+008
      Log Koc:  8.675 

 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 = 3.452 (BCF = 2829)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.41E+024  hours   (1.838E+023 days)
    Half-Life from Model Lake : 4.811E+025  hours   (2.005E+024 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       1.04e-012       0.666        1000       
   Water     6.05            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  31.2            8.1e+003     0          
     Persistence Time: 2.62e+003 hr


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