ChemSpider 2D Image | β-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 2,3,4,6-tetraacetate | C21H26O11

β-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 2,3,4,6-tetraacetate

  • Molecular FormulaC21H26O11
  • Average mass454.424 Da
  • Monoisotopic mass454.147522 Da
  • ChemSpider ID143117

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2R,3R,4S,5R,6S)-3,4,5-TRIS(ACETYLOXY)-6-[4-(HYDROXYMETHYL)PHENOXY]OXAN-2-YL]METHYL ACETATE
2,3,4,6-Tétra-O-acétyl-β-D-glucopyranoside de 4-(hydroxyméthyl)phényle [French] [ACD/IUPAC Name]
4-(Hydroxymethyl)phenyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside [ACD/IUPAC Name]
4-(Hydroxymethyl)phenyl-2,3,4,6-tetra-O-acetyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
64291-41-4 [RN]
β-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 2,3,4,6-tetraacetate
β-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, tetraacetate [ACD/Index Name]
(2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-6-(4-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
[64291-41-4] [RN]
105054-56-6 [RN]
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: 551.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 184.0±23.6 °C
    Index of Refraction: 1.538
    Molar Refractivity: 106.5±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.12
    ACD/KOC (pH 5.5): 141.83
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.12
    ACD/KOC (pH 7.4): 141.83
    Polar Surface Area: 144 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 340.5±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-012  (Modified Grain method)
    Subcooled liquid VP: 8.96E-011 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):  1559
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3120.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-022  atm-m3/mole
   Group Method:   1.86E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.871E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -19.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1712
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8489  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3048  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1834
   Biowin6 (MITI Non-Linear Model):   0.8358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0929
 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):  1.19E-008 Pa (8.96E-011 mm Hg)
  Log Koa (Koawin est  ): 20.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  2.49E+007 
   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 =  72.3397 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  405
      Log Koc:  2.607 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+018  hours   (6.235E+016 days)
    Half-Life from Model Lake : 1.633E+019  hours   (6.802E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.53e-010       3.55         1000       
   Water     37.3            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 591 hr

    Click to predict properties on the Chemicalize site


    Advertisement