ChemSpider 2D Image | Cellobionolactone | C12H20O11

Cellobionolactone

  • Molecular FormulaC12H20O11
  • Average mass340.281 Da
  • Monoisotopic mass340.100555 Da
  • ChemSpider ID89631

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
(3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxyméthyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
52762-22-8 [RN]
Cellobiono-1,5-lactone
Cellobionolactone
4-O-β-D-Glucopyranosyl-D-gluconic acid δ-lactone
Cellobiose-1,5-lactone
D-cellobiono-1,5-lactone
D-Gluconic acid, 4-O-β-D-glucopyranosyl-, δ-lactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01093 [DBID]
  • Miscellaneous

    • Chemical Class:

      A <stereo>beta</stereo>-<stereo>D</stereo>-glucan consisting of a poly[(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-glucosyl] chain attached at position 4 of <stereo>D</stereo>-gl ucono-1,5-lactone via a glycosidic linkage. ChEBI CHEBI:136504, CHEBI:17863
      A beta-D-glucan consisting of a poly[(1->4)-beta-D-glucosyl] chain attached at position 4 of D-glucono-1,5-lactone via a glycosidic linkage. ChEBI CHEBI:136504
      A disaccharide consisting of <stereo>D</stereo>-glucono-1,5-lactone having a <stereo>beta</stereo>-<stereo>D</stereo>-glucosyl residue at the 4-position. ChEBI CHEBI:136504, CHEBI:17863
      A disaccharide consisting of D-glucono-1,5-lactone having a beta-D-glucosyl residue at the 4-position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17863, CHEBI:17863

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 668.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±6.0 kJ/mol
Flash Point: 252.3±25.0 °C
Index of Refraction: 1.640
Molar Refractivity: 69.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -4.74
ACD/LogD (pH 5.5): -4.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 106.5±5.0 dyne/cm
Molar Volume: 192.6±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) =  -5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-017  (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: -5.30 (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 :   7.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.478E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.30  (KowWin est)
  Log Kaw used:  -15.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1761
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6898  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4724  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3853
   Biowin6 (MITI Non-Linear Model):   0.8398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8298
 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  ): 10.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+006 
       Octanol/air (Koa) model:  0.00377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.9380 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 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: -5.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+014  hours   (5.632E+012 days)
    Half-Life from Model Lake : 1.475E+015  hours   (6.144E+013 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       0.0874          2.52         1000       
   Water     36              208          1000       
   Soil      63.8            416          1000       
   Sediment  0.0623          1.87e+003    0          
     Persistence Time: 348 hr

Click to predict properties on the Chemicalize site


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