ChemSpider 2D Image | 5-OXO-D-GLUCONIC ACID | C6H10O7

5-OXO-D-GLUCONIC ACID

  • Molecular FormulaC6H10O7
  • Average mass194.139 Da
  • Monoisotopic mass194.042648 Da
  • ChemSpider ID4573911
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

5287-64-9 [RN]
5-dehydro-D-gluconic acid
5-OXO-D-GLUCONIC ACID
Acide D-xylo-hex-5-ulosonique [French] [ACD/IUPAC Name]
D-xylo-5-Hexulosonic acid [ACD/Index Name]
D-xylo-Hex-5-ulosonic acid [ACD/IUPAC Name]
(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-keto-hexanoic acid
(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid
(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxo-hexanoic acid
5-dehydro-D-gluconate
More...

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

5168T78Z4V [DBID]
CHEBI:17426 [DBID]
UNII:5168T78Z4V [DBID]
UNII-5168T78Z4V [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 650.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±6.0 kJ/mol
Flash Point: 361.5±28.0 °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: -0.38
ACD/LogD (pH 5.5): -4.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.90
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) =  -1.52

 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):  8.58E-010  (Modified Grain method)
    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: -1.52 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.8 mg/L (10 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  0.80
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -5.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3696
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7521  (days        )
   Biowin4 (Primary Survey Model) :   4.4488  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9754
   Biowin6 (MITI Non-Linear Model):   0.9542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6905
 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  ): 3.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  2.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6309 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.639 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9056  hours   (377.3 days)
    Half-Life from Model Lake :  9.89E+004  hours   (4121 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.33            5.28         1000       
   Water     33.8            55.9         1000       
   Soil      63.8            112          1000       
   Sediment  0.0434          503          0          
     Persistence Time: 84.9 hr




                    

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