ChemSpider 2D Image | 1,6-bis-O-galloyl-beta-D-glucose | C20H20O14

1,6-bis-O-galloyl-β-D-glucose

  • Molecular FormulaC20H20O14
  • Average mass484.364 Da
  • Monoisotopic mass484.085297 Da
  • ChemSpider ID389206
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1,6-bis-O-galloyl-β-D-glucose
1,6-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose [ACD/IUPAC Name]
1,6-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose [German] [ACD/IUPAC Name]
1,6-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose [French] [ACD/IUPAC Name]
1,6-Digalloyl glucose [Wiki]
1-O,6-O-digalloyl-β-D-glucose
β-D-Glucopyranose, 1,6-bis(3,4,5-trihydroxybenzoate) [ACD/Index Name]
1,6-di-O-galloyl-??-d-glucose
1,6-di-O-Galloylglucose
1,6-Di-O-galloyl-glucose
More...

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

AIDS085621 [DBID]
AIDS-085621 [DBID]
C04101 [DBID]
CHEBI:15723 [DBID]
  • Miscellaneous
    • Chemical Class:

      A galloyl-<stereo>beta</stereo>-<stereo>D</stereo>-glucose compound having two galloyl groups in the 1- and 6-positions. ChEBI CHEBI:15723

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

Density: 1.9±0.1 g/cm3
Boiling Point: 949.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.8±3.0 kJ/mol
Flash Point: 331.8±27.8 °C
Index of Refraction: 1.785
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 65.83
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 39.44
Polar Surface Area: 244 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 147.0±5.0 dyne/cm
Molar Volume: 250.4±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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-023  (Modified Grain method)
    Subcooled liquid VP: 2.08E-019 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):  2.641e+004
       log Kow used: -1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-042  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -40.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  39.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6890
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2187  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9734
   Biowin6 (MITI Non-Linear Model):   0.3854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6467
 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):  2.77E-017 Pa (2.08E-019 mm Hg)
  Log Koa (Koawin est  ): 39.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+011 
       Octanol/air (Koa) model:  2.67E+026 
   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 = 275.1089 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.993 Min
   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    :  143.5
      Log Koc:  2.157 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.348E-001  L/mol-sec
  Kb Half-Life at pH 8:      34.166  days   
  Kb Half-Life at pH 7:     341.664  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-042 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.286E+038  hours   (2.619E+037 days)
    Half-Life from Model Lake : 6.857E+039  hours   (2.857E+038 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.39e-022       0.933        1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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