ChemSpider 2D Image | 1,2,3-Tri-O-methyl-D-glucopyranoside | C9H18O6

1,2,3-Tri-O-methyl-D-glucopyranoside

  • Molecular FormulaC9H18O6
  • Average mass222.236 Da
  • Monoisotopic mass222.110336 Da
  • ChemSpider ID75933
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1,2,3-Tri-O-methyl-D-glucopyranoside
14048-30-7 [RN]
2,3-Di-O-méthyl-α-D-glucopyranoside de méthyle [French] [ACD/IUPAC Name]
237-888-6 [EINECS]
Methyl 2,3-di-O-methyl-α-D-glucopyranoside [ACD/IUPAC Name]
Methyl-2,3-di-O-methyl-α-D-glucopyranosid [German] [ACD/IUPAC Name]
α-D-Glucopyranoside, methyl 2,3-di-O-methyl-
α-D-Glucopyranoside, methyl 2,3-di-O-methyl- [ACD/Index Name]
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-trimethoxyoxan-3-ol
[14048-30-7] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 347.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±6.0 kJ/mol
    Flash Point: 163.7±27.9 °C
    Index of Refraction: 1.478
    Molar Refractivity: 51.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.48
    ACD/LogD (pH 7.4): -0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.48
    Polar Surface Area: 77 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 42.9±5.0 dyne/cm
    Molar Volume: 182.2±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) =  -0.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  331.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.82E-006  (Modified Grain method)
        Subcooled liquid VP: 8.56E-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):  6.661e+004
           log Kow used: -0.35 (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:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.60E-015  atm-m3/mole
       Group Method:   4.25E-020  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.990E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.35  (KowWin est)
      Log Kaw used:  -13.184  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.834
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4302
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9933  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7470  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4920
       Biowin6 (MITI Non-Linear Model):   0.0780
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0571
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00114 Pa (8.56E-006 mm Hg)
      Log Koa (Koawin est  ): 12.834
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00263 
           Octanol/air (Koa) model:  1.67 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0867 
           Mackay model           :  0.174 
           Octanol/air (Koa) model:  0.993 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  79.5067 E-12 cm3/molecule-sec
          Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.614 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.13 (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]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.455E+011  hours   (2.273E+010 days)
        Half-Life from Model Lake : 5.951E+012  hours   (2.48E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       4.14e-008       3.23         1000       
       Water     38.8            360          1000       
       Soil      61.2            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 580 hr
    
    
    
    
                        

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