ChemSpider 2D Image | ternstroside D | C22H26O11

ternstroside D

  • Molecular FormulaC22H26O11
  • Average mass466.435 Da
  • Monoisotopic mass466.147522 Da
  • ChemSpider ID17250111

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)ethyl 6-O-[(3,4-dihydroxyphenyl)acetyl]-β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)ethyl-6-O-[(3,4-dihydroxyphenyl)acetyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-[2-(3,4-Dihydroxyphényl)acétyl]-β-D-glucopyranoside de 2-(3,4-dihydroxyphényl)éthyle [French] [ACD/IUPAC Name]
914649-26-6 [RN]
β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 6-(3,4-dihydroxybenzeneacetate)
ternstroside D
β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 6-[2-(3,4-dihydroxyphenyl)acetate] [ACD/Index Name]
2-(3,4-dihydroxyphenyl)ethyl 6-O-(3,4-dihydroxyphenylethanoyl)-β-D-glucopyranoside
2-(3,4-dihydroxyphenyl)ethyl-6-O-(3,4-dihydroxyphenylethanoyl)-β-D-glucopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462809/
  • Miscellaneous

    • Chemical Class:

      A <stereo>beta</stereo>-<stereo>D</stereo>-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from <it al>Ternstroemia japonica</ital>, it exhibits antioxidant activity. ChEBI CHEBI:66206
      A beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits an tioxidant activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66206, CHEBI:66206

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

Density: 1.6±0.1 g/cm3
Boiling Point: 760.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 263.3±26.4 °C
Index of Refraction: 1.690
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.14
ACD/KOC (pH 5.5): 79.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.08
ACD/KOC (pH 7.4): 77.43
Polar Surface Area: 186 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 96.8±5.0 dyne/cm
Molar Volume: 292.3±5.0 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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-021  (Modified Grain method)
    Subcooled liquid VP: 7.09E-018 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):  402.8
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7778e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.868E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -31.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0537
   Biowin2 (Non-Linear Model)     :   0.8517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8470  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5104
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6477
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.45E-016 Pa (7.09E-018 mm Hg)
  Log Koa (Koawin est  ): 32.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E+009 
       Octanol/air (Koa) model:  9.68E+019 
   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 = 165.9063 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 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    :  117.2
      Log Koc:  2.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.413E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.180  days   
  Kb Half-Life at pH 7:     181.795  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.241 (BCF = 1.743)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+030  hours   (5.115E+028 days)
    Half-Life from Model Lake : 1.339E+031  hours   (5.58E+029 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.44e-015       1.55         1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 625 hr

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