ChemSpider 2D Image | 3,4,6-Tri-O-acetyl-2-deoxy-D-glucopyranose | C12H18O8

3,4,6-Tri-O-acetyl-2-deoxy-D-glucopyranose

  • Molecular FormulaC12H18O8
  • Average mass290.267 Da
  • Monoisotopic mass290.100159 Da
  • ChemSpider ID9922982
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(2R,3S,4R)-2-(Acetoxymethyl)-6-hydroxytetrahydro-2H-pyran-3,4-diyl diacetate
3,4,6-Tri-O-acetyl-2-deoxy-D-arabino-hexopyranose [ACD/IUPAC Name]
3,4,6-Tri-O-acetyl-2-deoxy-D-glucopyranose
3,4,6-Tri-O-acetyl-2-desoxy-D-arabino-hexopyranose [German] [ACD/IUPAC Name]
3,4,6-Tri-O-acétyl-2-désoxy-D-arabino-hexopyranose [French] [ACD/IUPAC Name]
69503-94-2 [RN]
D-arabino-Hexopyranose, 2-deoxy-, 3,4,6-triacetate [ACD/Index Name]
[(2R,3S,4R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
[69503-94-2] [RN]
D-arabino-Hexose,2-deoxy-, 3,4,6-triacetate
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 385.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±6.0 kJ/mol
    Flash Point: 139.8±21.4 °C
    Index of Refraction: 1.486
    Molar Refractivity: 64.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.09
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.92
    ACD/LogD (pH 7.4): -0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.92
    Polar Surface Area: 108 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 47.1±5.0 dyne/cm
    Molar Volume: 224.0±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):  352.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  41.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.09E-006  (Modified Grain method)
        Subcooled liquid VP: 4.32E-006 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):  4.964e+005
           log Kow used: -1.22 (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 :   7.33E-017  atm-m3/mole
       Group Method:   2.87E-017  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.377E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.22  (KowWin est)
      Log Kaw used:  -14.523  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.303
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9433
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1296  (weeks       )
       Biowin4 (Primary Survey Model) :   4.2355  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.1625
       Biowin6 (MITI Non-Linear Model):   0.9301
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0522
     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):  0.000576 Pa (4.32E-006 mm Hg)
      Log Koa (Koawin est  ): 13.303
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00521 
           Octanol/air (Koa) model:  4.93 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.158 
           Mackay model           :  0.294 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  81.7588 E-12 cm3/molecule-sec
          Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.570 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.226 (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 :  3.847E-001  L/mol-sec
      Kb Half-Life at pH 8:      20.851  days   
      Kb Half-Life at pH 7:     208.514  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -1.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.361E+013  hours   (5.67E+011 days)
        Half-Life from Model Lake : 1.485E+014  hours   (6.186E+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       2.08e-009       3.14         1000       
       Water     39              360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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