ChemSpider 2D Image | Ethyl 3,4,6-tri-O-acetyl-2-O-benzyl-1-thio-alpha-D-glucopyranoside | C21H28O8S

Ethyl 3,4,6-tri-O-acetyl-2-O-benzyl-1-thio-α-D-glucopyranoside

  • Molecular FormulaC21H28O8S
  • Average mass440.507 Da
  • Monoisotopic mass440.150482 Da
  • ChemSpider ID9298196
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3,4,6-Tri-O-acétyl-2-O-benzyl-1-thio-α-D-glucopyranoside d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3,4,6-tri-O-acetyl-2-O-benzyl-1-thio-α-D-glucopyranoside [ACD/IUPAC Name]
Ethyl-3,4,6-tri-O-acetyl-2-O-benzyl-1-thio-α-D-glucopyranosid [German] [ACD/IUPAC Name]
α-D-Glucopyranoside, ethyl 2-O-(phenylmethyl)-1-thio-, triacetate [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 256.4±18.1 °C
Index of Refraction: 1.539
Molar Refractivity: 111.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 535.07
ACD/KOC (pH 5.5): 3123.19
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 535.07
ACD/KOC (pH 7.4): 3123.19
Polar Surface Area: 123 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 354.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  61.23
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.254E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -14.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4937
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5839
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5018
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 16.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.3944 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1221
      Log Koc:  3.087 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.449E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.033  days   
  Kb Half-Life at pH 7:     180.328  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.604 (BCF = 4.016)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.585E+013  hours   (1.91E+012 days)
    Half-Life from Model Lake : 5.002E+014  hours   (2.084E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.62e-009       1.42         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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