ChemSpider 2D Image | Methyl 2,3-di-O-acetyl-beta-D-glucopyranoside | C11H18O8

Methyl 2,3-di-O-acetyl-β-D-glucopyranoside

  • Molecular FormulaC11H18O8
  • Average mass278.256 Da
  • Monoisotopic mass278.100159 Da
  • ChemSpider ID9034091

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,3-Di-O-acétyl-β-D-glucopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 2,3-di-O-acetyl-β-D-glucopyranoside [ACD/IUPAC Name]
Methyl-2,3-di-O-acetyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, methyl, 2,3-diacetate [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 404.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.8±6.0 kJ/mol
Flash Point: 150.6±22.2 °C
Index of Refraction: 1.497
Molar Refractivity: 61.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.94
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.94
Polar Surface Area: 112 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 208.8±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-007  (Modified Grain method)
    Subcooled liquid VP: 7.65E-007 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):  1.391e+005
       log Kow used: -1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-017  atm-m3/mole
   Group Method:   2.34E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.081E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -14.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5862
   Biowin2 (Non-Linear Model)     :   0.9304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1673  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1436  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0099
   Biowin6 (MITI Non-Linear Model):   0.7349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9153
 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):  0.000102 Pa (7.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0294 
       Octanol/air (Koa) model:  7.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.515 
       Mackay model           :  0.702 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5166 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.816E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.162  days   
  Kb Half-Life at pH 7:       1.209  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+013  hours   (6.156E+011 days)
    Half-Life from Model Lake : 1.612E+014  hours   (6.716E+012 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       3.3e-009        4.98         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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