ChemSpider 2D Image | 2,3,4,6-Tetra-O-acetyl-alpha-D-mannopyranose | C14H20O10

2,3,4,6-Tetra-O-acetyl-α-D-mannopyranose

  • Molecular FormulaC14H20O10
  • Average mass348.303 Da
  • Monoisotopic mass348.105652 Da
  • ChemSpider ID8840731

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-hydroxyoxan-2-yl]methyl acetate
2,3,4,6-Tetra-O-acetyl-α-D-mannopyranose [ACD/IUPAC Name]
2,3,4,6-Tetra-O-acetyl-α-D-mannopyranose [German] [ACD/IUPAC Name]
2,3,4,6-Tétra-O-acétyl-α-D-mannopyranose [French] [ACD/IUPAC Name]
22860-22-6 [RN]
α-D-Mannopyranose, 2,3,4,6-tetraacetate [ACD/Index Name]
(2R,3R,4S,5S,6S)-2-(Acetoxymethyl)-6-hydroxytetrahydro-2H-pyran-3,4,5-triyl triacetate
2,3,4,6-tetraacetyl-α-D-mannose
2,3,4,6-TETRA-O-ACETYL-A-D-MANNOPYRANOSE
2,3,4,6-Tetra-O-acetyl-Dmannopyranose
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: 425.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±6.0 kJ/mol
    Flash Point: 148.5±22.2 °C
    Index of Refraction: 1.492
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.65
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.65
    Polar Surface Area: 135 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 49.7±5.0 dyne/cm
    Molar Volume: 260.1±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) =  -1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  6.42e+005
       log Kow used: -1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-019  atm-m3/mole
   Group Method:   1.77E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.334E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.75  (KowWin est)
  Log Kaw used:  -17.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0898
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1416  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3808  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3267
   Biowin6 (MITI Non-Linear Model):   0.9531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3040
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  610 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0839 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.5
      Log Koc:  1.130 

 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: -1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.244E+015  hours   (2.602E+014 days)
    Half-Life from Model Lake : 6.812E+016  hours   (2.838E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.23e-011       3.02         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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