ChemSpider 2D Image | D-Gulonic acid | C6H12O7

D-Gulonic acid

  • Molecular FormulaC6H12O7
  • Average mass196.155 Da
  • Monoisotopic mass196.058304 Da
  • ChemSpider ID134243
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source

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

20246-33-7 [RN]
Acide D-gulonique [French] [ACD/IUPAC Name]
D-Gulonic acid [ACD/Index Name] [ACD/IUPAC Name]
D-Gulonsäure [German] [ACD/IUPAC Name]
D-Gulonate [ACD/IUPAC Name]
L-Gulonic acid [ACD/Index Name] [ACD/IUPAC Name]
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Gulonic acid

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

Density: 1.8±0.1 g/cm3
Boiling Point: 673.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.2±6.0 kJ/mol
Flash Point: 375.2±28.0 °C
Index of Refraction: 1.617
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -3.17
ACD/LogD (pH 5.5): -5.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 117.0±3.0 dyne/cm
Molar Volume: 111.2±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) =  -1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-010  (Modified Grain method)
    MP  (exp database):  131 deg C
    Subcooled liquid VP: 9.42E-009 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: -1.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.16e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  316000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.87  (KowWin est)
  Log Kaw used:  -10.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5205
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.9301  (days        )
   Biowin4 (Primary Survey Model) :   4.5975  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9622
   Biowin6 (MITI Non-Linear Model):   0.9547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0493
 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):  1.26E-006 Pa (9.42E-009 mm Hg)
  Log Koa (Koawin est  ): 8.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39 
       Octanol/air (Koa) model:  0.000171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.0135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3224 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (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: -1.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.73E+009  hours   (7.208E+007 days)
    Half-Life from Model Lake : 1.887E+010  hours   (7.864E+008 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       0.00262         6.06         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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