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


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(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
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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

    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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