4-{(2S,3S)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydro-1-benzofuran-2-yl}-1,2-benzenediol

Molecular FormulaC₂₈H₂₂O₇
Average mass470.470 Da
Monoisotopic mass470.136566 Da
ChemSpider ID10264529

- Double-bond stereo
- 2 of 2 defined stereocentres

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Names and Synonyms

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

1,2-Benzenediol, 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-benzofuranyl]- [ACD/Index Name]

4-{(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol

4-{(2S,3S)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydro-1-benzofuran-2-yl}-1,2-benzenediol [ACD/IUPAC Name]

4-{(2S,3S)-3-(3,5-Dihydroxyphényl)-6-hydroxy-4-[(E)-2-(4-hydroxyphényl)vinyl]-2,3-dihydro-1-benzofuran-2-yl}-1,2-benzènediol [French] [ACD/IUPAC Name]

4-{(2S,3S)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydro-1-benzofuran-2-yl}-1,2-benzoldiol [German] [ACD/IUPAC Name]

2α-(3,4-Dihydroxyphenyl)-3β-(3,5-dihydroxyphenyl)-4-(4-hydroxy-trans-styryl)-2,3-dihydrobenzofuran-6-ol

4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol

69297-51-4 [RN]

scirpusin A

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.5±0.1 g/cm³
Boiling Point:	727.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization:	110.0±3.0 kJ/mol
Flash Point:	393.7±32.9 °C
Index of Refraction:	1.798
Molar Refractivity:	133.0±0.3 cm³
#H bond acceptors:	7
#H bond donors:	6
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	4.00
ACD/LogD (pH 5.5):	3.76
ACD/BCF (pH 5.5):	420.81
ACD/KOC (pH 5.5):	2629.46
ACD/LogD (pH 7.4):	3.74
ACD/BCF (pH 7.4):	405.41
ACD/KOC (pH 7.4):	2533.22
Polar Surface Area:	131 Å²
Polarizability:	52.7±0.5 10^-24cm³
Surface Tension:	86.1±3.0 dyne/cm
Molar Volume:	311.7±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-019  (Modified Grain method)
    Subcooled liquid VP: 2.29E-016 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):  0.2685
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -29.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  34.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4050
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0155
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1579
 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-014 Pa (2.29E-016 mm Hg)
  Log Koa (Koawin est  ): 34.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E+007 
       Octanol/air (Koa) model:  1.66E+022 
   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 = 268.0829 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 275.6829 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.727 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.935 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    :  7.977E+008
      Log Koc:  8.902 

 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 = 3.082 (BCF = 1208)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.305E+028  hours   (1.794E+027 days)
    Half-Life from Model Lake : 4.696E+029  hours   (1.957E+028 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       1.75e-015       0.666        1000       
   Water     8.56            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  16.1            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

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4-{(2S,3S)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydro-1-benzofuran-2-yl}-1,2-benzenediol

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