ChemSpider 2D Image | Phenyl 2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranoside | C20H24O10

Phenyl 2,3,4,6-tetra-O-acetyl-α-D-glucopyranoside

  • Molecular FormulaC20H24O10
  • Average mass424.399 Da
  • Monoisotopic mass424.136932 Da
  • ChemSpider ID10194229
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2,3,4,6-Tétra-O-acétyl-α-D-glucopyranoside de phényle [French] [ACD/IUPAC Name]
3427-45-0 [RN]
Phenyl 2,3,4,6-tetra-O-acetyl-α-D-glucopyranoside [ACD/IUPAC Name]
Phenyl-2,3,4,6-tetra-O-acetyl-α-D-glucopyranosid [German] [ACD/IUPAC Name]
α-D-Glucopyranoside, phenyl, tetraacetate [ACD/Index Name]
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-phenoxytetrahydro-2H-pyran-3,4,5-triyl triacetate
[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-phenoxy-tetrahydropyran-2-yl]methyl acetate
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenoxyoxan-2-yl]methyl acetate
[3427-45-0] [RN]
MFCD00064090 [MDL number]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 212.0±28.8 °C
    Index of Refraction: 1.525
    Molar Refractivity: 100.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.35
    ACD/KOC (pH 5.5): 473.47
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.35
    ACD/KOC (pH 7.4): 473.47
    Polar Surface Area: 124 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 49.2±5.0 dyne/cm
    Molar Volume: 327.6±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) =  1.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  455.38  (Adapted Stein & Brown method)
        Melting Pt (deg C):  149.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
        Subcooled liquid VP: 3.61E-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):  122.5
           log Kow used: 1.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  167.11 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.07E-017  atm-m3/mole
       Group Method:   2.13E-017  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.889E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.46  (KowWin est)
      Log Kaw used:  -15.072  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.532
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1549
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7773  (weeks       )
       Biowin4 (Primary Survey Model) :   4.2235  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.1755
       Biowin6 (MITI Non-Linear Model):   0.8500
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0902
     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):  4.81E-005 Pa (3.61E-007 mm Hg)
      Log Koa (Koawin est  ): 16.532
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0623 
           Octanol/air (Koa) model:  8.36E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.692 
           Mackay model           :  0.833 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  64.2361 E-12 cm3/molecule-sec
          Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.998 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4279
          Log Koc:  3.631 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.357E-001  L/mol-sec
      Kb Half-Life at pH 8:      14.975  days   
      Kb Half-Life at pH 7:     149.753  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.423 (BCF = 2.651)
           log Kow used: 1.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.827E+013  hours   (2.428E+012 days)
        Half-Life from Model Lake : 6.357E+014  hours   (2.649E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       1.61e-009       4            1000       
       Water     29.6            360          1000       
       Soil      70.3            720          1000       
       Sediment  0.069           3.24e+003    0          
         Persistence Time: 648 hr
    
    
    
    
                        

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