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ChemSpider 2D Image | 2,3,4,5,6-Pentahydroxycyclohexyl hexopyranoside | C12H22O11

2,3,4,5,6-Pentahydroxycyclohexyl hexopyranoside

  • Molecular FormulaC12H22O11
  • Average mass342.297 Da
  • Monoisotopic mass342.116211 Da
  • ChemSpider ID96419

More details:





Date of deprecation: 17:11, Apr 7, 2016
Reason for deprecation: Deprecate record: no defined stereochemistry

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

2,3,4,5,6-Pentahydroxycyclohexyl hexopyranoside [ACD/IUPAC Name]
2,3,4,5,6-Pentahydroxycyclohexylhexopyranosid [German] [ACD/IUPAC Name]
222-982-1 [EINECS]
3687-64-7 [RN]
Hexopyranoside de 2,3,4,5,6-pentahydroxycyclohexyle [French] [ACD/IUPAC Name]
Hexopyranoside, 2,3,4,5,6-pentahydroxycyclohexyl [ACD/Index Name]
<i>O</i>;-&α;-D-galactopyranosyl-(1->3)-1D-<i>chiro&lt;/i>-inositol
1-O-&α;-D-galactosyl-D-<i>myo</i>-inositol*1-&α;-D-galactosyl-<i>myo&lt;/i>-inositol*&α;-D-galactosyl-(1->3)-1D-<i>myo</i>-inositol
2-<i>O</i&gt;-&α;-D-galactopyranosyl-D-<i>chiro</i>-inositol*<i>O</i>-&α;-D-galactopyranosyl-(1->2)-1D-<i>chiro</i>-inositol
5B-CHOLAN-24-ONE, 3A,6A-DIHYDROXY-24-PHENYL-, DIACETATE (7CI,8CI)
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 609.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 322.7±31.5 °C
Index of Refraction: 1.686
Molar Refractivity: 70.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -3.81
ACD/LogD (pH 5.5): -3.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 127.2±5.0 dyne/cm
Molar Volume: 185.5±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) =  -5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-018  (Modified Grain method)
    Subcooled liquid VP: 4.13E-015 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):  1e+006
       log Kow used: -5.08 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.499E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.08  (KowWin est)
  Log Kaw used:  -19.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3184
   Biowin2 (Non-Linear Model)     :   0.7940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8651  (days        )
   Biowin4 (Primary Survey Model) :   4.4994  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3333
   Biowin6 (MITI Non-Linear Model):   0.6159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.9764
 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):  5.51E-013 Pa (4.13E-015 mm Hg)
  Log Koa (Koawin est  ): 14.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+006 
       Octanol/air (Koa) model:  27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0024 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.855E+017  hours   (2.44E+016 days)
    Half-Life from Model Lake : 6.388E+018  hours   (2.661E+017 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       8.04e-005       1.94         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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