ChemSpider 2D Image | Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside | C20H24O9S

Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-galactopyranoside

  • Molecular FormulaC20H24O9S
  • Average mass440.464 Da
  • Monoisotopic mass440.114105 Da
  • ChemSpider ID9125476

  • 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-1-thio-β-D-galactopyranoside de phényle [French] [ACD/IUPAC Name]
24404-53-3 [RN]
MFCD06657849 [MDL number]
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-galactopyranoside [ACD/IUPAC Name]
Phenyl-2,3,4,6-tetra-O-acetyl-1-thio-β-D-galactopyranosid [German] [ACD/IUPAC Name]
β-D-Galactopyranoside, phenyl 1-thio-, tetraacetate [ACD/Index Name]
(2R,3S,4S,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(phenylsulfanyl)oxan-2-yl]methyl acetate
[24404-53-3] [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: 514.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 247.6±18.1 °C
Index of Refraction: 1.549
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.70
ACD/KOC (pH 5.5): 1395.92
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.70
ACD/KOC (pH 7.4): 1395.92
Polar Surface Area: 140 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 335.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  94.08
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.587E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -15.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0153
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8000  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9325
   Biowin6 (MITI Non-Linear Model):   0.4870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9122
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  1.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.1047 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.881E+004
      Log Koc:  4.274 

 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 = 0.436 (BCF = 2.728)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+014  hours   (5.02E+012 days)
    Half-Life from Model Lake : 1.314E+015  hours   (5.476E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  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       2.25e-009       1.6          1000       
   Water     29.4            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 650 hr

Click to predict properties on the Chemicalize site


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