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ChemSpider 2D Image | 1,2,3,4,6-Penta-O-acetylhexopyranose | C16H22O11

1,2,3,4,6-Penta-O-acetylhexopyranose

  • Molecular FormulaC16H22O11
  • Average mass390.339 Da
  • Monoisotopic mass390.116211 Da
  • ChemSpider ID71396

More details:

Date of deprecation: 13:42, Jun 29, 2016
Reason for deprecation: Deprecate record: no defined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(2S,3R,4S,5R,6R)-6-(acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate
[3,4,5,6-tetrakis(acetyloxy)tetrahydro-2H-pyran-2-yl]methyl acetate
1,2,3,4,6-Penta-O-acetylhexopyranose [ACD/IUPAC Name]
1,2,3,4,6-Penta-O-acetylhexopyranose [German] [ACD/IUPAC Name]
1,2,3,4,6-Penta-O-acétylhexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, pentaacetate [ACD/Index Name]
[2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl] acetate
[3,4,5,6-TETRAKIS(ACETYLOXY)OXAN-2-YL]METHYL ACETATE
1,2,3,4,6-Penta-O-acetyl-a-D-galactopyranose
1,2,3,4,6-Penta-O-acetyl-a-D-glucopyranose
More...

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

AI3-06006 [DBID]
M6633_SIGMA [DBID]
NSC 119335 [DBID]
NSC 53775 [DBID]
NSC 9290 [DBID]
NSC119334 [DBID]
NSC119335 [DBID]
NSC1353 [DBID]
NSC214078 [DBID]
NSC231827 [DBID]
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: 434.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 188.1±28.8 °C
Index of Refraction: 1.482
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.54
ACD/KOC (pH 5.5): 85.97
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 85.97
Polar Surface Area: 141 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 298.0±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) =  -0.75
    Log Kow (Exper. database match) =  0.63
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-007  (Modified Grain method)
    MP  (exp database):  134 deg C
    Subcooled liquid VP: 5.15E-006 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):  1018
       log Kow used: 0.63 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  900 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6145e+005 mg/L
    Wat Sol (Exper. database match) =  900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-017  atm-m3/mole
   Group Method:   5.73E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (exp database)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0853
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0289  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4196  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3847
   Biowin6 (MITI Non-Linear Model):   0.9630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2635
 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):  0.000687 Pa (5.15E-006 mm Hg)
  Log Koa (Koawin est  ): 15.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00437 
       Octanol/air (Koa) model:  2.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3300 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2459
      Log Koc:  3.391 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.942E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.131  days   
  Kb Half-Life at pH 7:      41.307  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+014  hours   (4.228E+012 days)
    Half-Life from Model Lake : 1.107E+015  hours   (4.612E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.44e-010       4.48         1000       
   Water     36.9            360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

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