ChemSpider 2D Image | Methyl 2,3,4,6-tetrakis-O-(trimethylsilyl)-beta-D-glucopyranoside | C19H46O6Si4

Methyl 2,3,4,6-tetrakis-O-(trimethylsilyl)-β-D-glucopyranoside

  • Molecular FormulaC19H46O6Si4
  • Average mass482.907 Da
  • Monoisotopic mass482.237152 Da
  • ChemSpider ID13165435

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,3,4,6-Tétrakis-O-(triméthylsilyl)-β-D-glucopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 2,3,4,6-tetrakis-O-(trimethylsilyl)-β-D-glucopyranoside [ACD/IUPAC Name]
Methyl-2,3,4,6-tetrakis-O-(trimethylsilyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, methyl 2,3,4,6-tetrakis-O-(trimethylsilyl)-
β-D-Glucopyranoside, methyl 2,3,4,6-tetrakis-O-(trimethylsilyl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 404.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 175.9±29.1 °C
Index of Refraction: 1.442
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28231.54
ACD/KOC (pH 5.5): 53385.13
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28231.54
ACD/KOC (pH 7.4): 53385.13
Polar Surface Area: 55 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 23.9±5.0 dyne/cm
Molar Volume: 503.8±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 5.97E-005 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):  0.02605
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0126e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.878E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -6.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1771
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1146  (months      )
   Biowin4 (Primary Survey Model) :   3.1315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6046
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4896
 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):  0.00796 Pa (5.97E-005 mm Hg)
  Log Koa (Koawin est  ): 11.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  0.0632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.9807 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.079E+004
      Log Koc:  4.907 

 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 = 3.401 (BCF = 2518)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.338E+004  hours   (2641 days)
    Half-Life from Model Lake : 6.916E+005  hours   (2.882E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.029           2.85         1000       
   Water     5.83            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  35.7            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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