ChemSpider 2D Image | L-Sorbosonic acid | C6H10O7

L-Sorbosonic acid

  • Molecular FormulaC6H10O7
  • Average mass194.139 Da
  • Monoisotopic mass194.042648 Da
  • ChemSpider ID92502

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
208-403-5 [EINECS]
2-Keto-L-gulonic acid
2-Keto-L-gulonic acid H2O (1:x)
526-98-7 [RN]
Acide L-sorbosonique [French] [ACD/IUPAC Name]
L-Sorbosonic acid [ACD/Index Name] [ACD/IUPAC Name]
(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-keto-hexanoic acid
(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxo-hexanoic acid
1726798 [Beilstein]
More...

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

I49386U15C [DBID]
CHEBI:19543 [DBID]
PubChem Substance ID 329768124 [DBID]
UNII:I49386U15C [DBID]
UNII-I49386U15C [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 550.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±6.0 kJ/mol
    Flash Point: 300.9±26.6 °C
    Index of Refraction: 1.593
    Molar Refractivity: 37.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -2.82
    ACD/LogD (pH 5.5): -5.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 135 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 108.8±3.0 dyne/cm
    Molar Volume: 110.5±3.0 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) =  -3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-010  (Modified Grain method)
    MP  (exp database):  171 deg C
    Subcooled liquid VP: 1.96E-008 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: -3.05 (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 :   3.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.05  (KowWin est)
  Log Kaw used:  -11.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3627
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7746  (days        )
   Biowin4 (Primary Survey Model) :   4.4710  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8577
   Biowin6 (MITI Non-Linear Model):   0.9005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0824
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 8.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  0.000138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2089 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (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: -3.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.097E+010  hours   (8.738E+008 days)
    Half-Life from Model Lake : 2.288E+011  hours   (9.532E+009 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       0.000314        4.74         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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