ChemSpider 2D Image | 2-(beta-D-Glucopyranosyloxy)-5-hydroxybenzyl 3-hydroxy-2,6-dimethoxybenzoate | C22H26O12

2-(β-D-Glucopyranosyloxy)-5-hydroxybenzyl 3-hydroxy-2,6-dimethoxybenzoate

  • Molecular FormulaC22H26O12
  • Average mass482.435 Da
  • Monoisotopic mass482.142426 Da
  • ChemSpider ID9678767

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(β-D-Glucopyranosyloxy)-5-hydroxybenzyl 3-hydroxy-2,6-dimethoxybenzoate [ACD/IUPAC Name]
2-(β-D-Glucopyranosyloxy)-5-hydroxybenzyl-3-hydroxy-2,6-dimethoxybenzoat [German] [ACD/IUPAC Name]
3-Hydroxy-2,6-diméthoxybenzoate de 2-(β-D-glucopyranosyloxy)-5-hydroxybenzyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-hydroxy-2,6-dimethoxy-, [2-(β-D-glucopyranosyloxy)-5-hydroxyphenyl]methyl ester [ACD/Index Name]
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2,6-dimethoxybenzoate
5-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl 3-hydroxy-2,6-dimethoxybenzoate
851713-74-1 [RN]
Curculigoside C

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 801.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 122.2±3.0 kJ/mol
    Flash Point: 276.5±27.8 °C
    Index of Refraction: 1.640
    Molar Refractivity: 115.3±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -0.63
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.13
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.95
    Polar Surface Area: 185 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 320.0±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-021  (Modified Grain method)
    Subcooled liquid VP: 8.4E-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):  1001
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5472e+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 :   2.27E-029  atm-m3/mole
   Group Method:   8.48E-036  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.503E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -27.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6070
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8429  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1994  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0786
   Biowin6 (MITI Non-Linear Model):   0.5488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5568
 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):  1.12E-015 Pa (8.4E-018 mm Hg)
  Log Koa (Koawin est  ): 27.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+009 
       Octanol/air (Koa) model:  1.15E+015 
   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 = 189.8824 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 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    :  220.8
      Log Koc:  2.344 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.371E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.836  days   
  Kb Half-Life at pH 7:     338.363  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.665E+025  hours   (2.36E+024 days)
    Half-Life from Model Lake :  6.18E+026  hours   (2.575E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.25e-010       1.35         1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

    Click to predict properties on the Chemicalize site


    Advertisement