ChemSpider 2D Image | Thiocellobiose | C12H22O10S

Thiocellobiose

  • Molecular FormulaC12H22O10S
  • Average mass358.362 Da
  • Monoisotopic mass358.093353 Da
  • ChemSpider ID170010

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

4-S-β-D-Glucopyranosyl-4-thio-D-glucose [ACD/IUPAC Name]
4-S-β-D-Glucopyranosyl-4-thio-D-glucose [German] [ACD/IUPAC Name]
4-S-β-D-Glucopyranosyl-4-thio-D-glucose [French] [ACD/IUPAC Name]
80951-92-4 [RN]
D-Glucose, 4-S-β-D-glucopyranosyl-4-thio- [ACD/Index Name]
MFCD00270082 [MDL number]
Thiocellobiose
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]SULFANYL}HEXANAL
(2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(mercaptomethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 746.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.6 mmHg at 25°C
    Enthalpy of Vaporization: 124.2±6.0 kJ/mol
    Flash Point: 405.1±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 77.7±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 8
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: -3.25
    ACD/LogD (pH 5.5): -3.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 213 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 109.1±5.0 dyne/cm
    Molar Volume: 210.6±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) =  -5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-017  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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: -5.44 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.470E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.44  (KowWin est)
  Log Kaw used:  -17.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7840
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7006  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5532  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3064
   Biowin6 (MITI Non-Linear Model):   0.9348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3493
 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):  6.27E-013 Pa (4.7E-015 mm Hg)
  Log Koa (Koawin est  ): 12.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E+006 
       Octanol/air (Koa) model:  0.352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.8797 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.965 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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: -5.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.791E+016  hours   (7.461E+014 days)
    Half-Life from Model Lake : 1.953E+017  hours   (8.139E+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       0.000747        0.966        1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr

    Click to predict properties on the Chemicalize site


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