ChemSpider 2D Image | 4-Chlorophenyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside | C20H23ClO10

4-Chlorophenyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside

  • Molecular FormulaC20H23ClO10
  • Average mass458.844 Da
  • Monoisotopic mass458.097961 Da
  • ChemSpider ID10001286

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4-Chlorophenyl)-2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside
2,3,4,6-Tétra-O-acétyl-β-D-glucopyranoside de 4-chlorophényle [French] [ACD/IUPAC Name]
4-Chlorophenyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside [ACD/IUPAC Name]
4-Chlorphenyl-2,3,4,6-tetra-O-acetyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
5041-92-9 [RN]
β-D-Glucopyranoside, 4-chlorophenyl, tetraacetate [ACD/Index Name]
(2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-(4-chlorophenoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-chlorophenoxy)oxan-2-yl]methyl acetate
4-Chlorophenyl-2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside
4'-Chlorophenyl-2,3,4,6-tetra-O-acetyl-ß-D-glucopy
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 515.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 171.4±29.1 °C
    Index of Refraction: 1.534
    Molar Refractivity: 105.2±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.94
    ACD/KOC (pH 5.5): 999.64
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.94
    ACD/KOC (pH 7.4): 999.64
    Polar Surface Area: 124 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 338.4±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-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):  20.94
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-017  atm-m3/mole
   Group Method:   1.81E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.572E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8279
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4726  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0036  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0710
   Biowin6 (MITI Non-Linear Model):   0.5989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5652
 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  ): 17.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  4.94E+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 =  49.0106 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6930
      Log Koc:  3.841 

 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 = 0.920 (BCF = 8.31)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.197E+013  hours   (3.415E+012 days)
    Half-Life from Model Lake : 8.942E+014  hours   (3.726E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.37e-009       5.24         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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