ChemSpider 2D Image | benzyl 2-(beta-glucopyranosyloxy)-6-hydroxybenzoate | C20H22O9

benzyl 2-(β-glucopyranosyloxy)-6-hydroxybenzoate

  • Molecular FormulaC20H22O9
  • Average mass406.383 Da
  • Monoisotopic mass406.126373 Da
  • ChemSpider ID552358
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-(β-D-Glucopyranosyloxy)-6-hydroxybenzoate de benzyle [French] [ACD/IUPAC Name]
403857-21-6 [RN]
Benzoic acid, 2-(β-D-glucopyranosyloxy)-6-hydroxy-, phenylmethyl ester [ACD/Index Name]
Benzyl 2-(β-D-glucopyranosyloxy)-6-hydroxybenzoate [ACD/IUPAC Name]
benzyl 2-(β-glucopyranosyloxy)-6-hydroxybenzoate
Benzyl-2-(β-D-glucopyranosyloxy)-6-hydroxybenzoat [German] [ACD/IUPAC Name]
Phenylmethyl 2-(β-D-glucopyranosyloxy)-6-hydroxybenzoate
2-Hydroxy-6-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzoic acid benzyl ester
Benzyl 2-hydroxy-6-(β-glucosyloxy)benzoate
Benzyl 2-O-β-D-glucopyranosyl-2,6-dihydroxybenzoate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 653.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 231.6±25.0 °C
Index of Refraction: 1.653
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.51
ACD/KOC (pH 5.5): 101.91
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 53.69
Polar Surface Area: 146 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 273.5±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-017  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  295.8
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3353e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-020  atm-m3/mole
   Group Method:   1.04E-031  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.603E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -17.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3916
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0928  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1201  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8740
   Biowin6 (MITI Non-Linear Model):   0.3963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2111
 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):  7.51E-013 Pa (5.63E-015 mm Hg)
  Log Koa (Koawin est  ): 19.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+006 
       Octanol/air (Koa) model:  5.07E+006 
   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 = 187.3327 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 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    :  58.73
      Log Koc:  1.769 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.052 (BCF = 1.128)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+016  hours   (6.281E+014 days)
    Half-Life from Model Lake : 1.644E+017  hours   (6.852E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000439        1.37         1000       
   Water     25              360          1000       
   Soil      75              720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 688 hr




                    

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