ChemSpider 2D Image | [(1S)-2-Oxocyclohexyl]methyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside | C21H30O11

[(1S)-2-Oxocyclohexyl]methyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside

  • Molecular FormulaC21H30O11
  • Average mass458.456 Da
  • Monoisotopic mass458.178802 Da
  • ChemSpider ID8727225
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

[(1S)-2-Oxocyclohexyl]methyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside [ACD/IUPAC Name]
[(1S)-2-Oxocyclohexyl]methyl-2,3,4,6-tetra-O-acetyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2,3,4,6-Tétra-O-acétyl-β-D-glucopyranoside de [(1S)-2-oxocyclohexyl]méthyle [French] [ACD/IUPAC Name]
Cyclohexanone, 2-[[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]methyl]-, (2S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 530.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 227.1±30.2 °C
Index of Refraction: 1.500
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.80
ACD/KOC (pH 5.5): 178.26
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.80
ACD/KOC (pH 7.4): 178.26
Polar Surface Area: 141 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 360.5±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-008 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):  956
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-019  atm-m3/mole
   Group Method:   2.18E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.660E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -16.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5381
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7070  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0979
   Biowin6 (MITI Non-Linear Model):   0.6900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1074
 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):  6.41E-006 Pa (4.81E-008 mm Hg)
  Log Koa (Koawin est  ): 17.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  3.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4511 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.5
      Log Koc:  2.247 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.859E+015  hours   (2.025E+014 days)
    Half-Life from Model Lake : 5.301E+016  hours   (2.209E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.72e-011       3.11         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr




                    

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