ChemSpider 2D Image | Colitose | C6H12O4

Colitose

  • Molecular FormulaC6H12O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5256780
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

3,6-Dideoxy-L-xylo-hexose [ACD/IUPAC Name]
3,6-Didesoxy-L-xylo-hexose [German] [ACD/IUPAC Name]
3,6-Didésoxy-L-xylo-hexose [French] [ACD/IUPAC Name]
Colitose [Wiki]
L-xylo-Hexose, 3,6-dideoxy- [ACD/Index Name]
3,6-deoxy-L-galactose
4221-05-0 [RN]
コリトース [Japanese]

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

CHEBI:23360 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-005  (Modified Grain method)
    Subcooled liquid VP: 6.71E-005 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: -2.41 (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 :   4.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.121E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.41  (KowWin est)
  Log Kaw used:  -5.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4378
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3740  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0640
   Biowin6 (MITI Non-Linear Model):   0.9845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8058
 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):  0.00895 Pa (6.71E-005 mm Hg)
  Log Koa (Koawin est  ): 3.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  5.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  4.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7157 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.019 (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: -2.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.623E+004  hours   (676.5 days)
    Half-Life from Model Lake : 1.772E+005  hours   (7384 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       0.612           5.06         1000       
   Water     40.1            208          1000       
   Soil      59.2            416          1000       
   Sediment  0.0694          1.87e+003    0          
     Persistence Time: 276 hr




                    

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