ChemSpider 2D Image | Glucuronolactone | C6H8O6

Glucuronolactone

  • Molecular FormulaC6H8O6
  • Average mass176.124 Da
  • Monoisotopic mass176.032089 Da
  • ChemSpider ID83317
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2R)-[(2S,3R,4S)-3,4-Dihydroxy-5-oxotetrahydro-2-furanyl](hydroxy)acetaldehyd [German] [ACD/IUPAC Name]
(2R)-[(2S,3R,4S)-3,4-Dihydroxy-5-oxotetrahydro-2-furanyl](hydroxy)acetaldehyde [ACD/IUPAC Name]
(2R)-[(2S,3R,4S)-3,4-Dihydroxy-5-oxotétrahydro-2-furanyl](hydroxy)acétaldéhyde [French] [ACD/IUPAC Name]
(2R)-[(2S,3R,4S)-3,4-Dihydroxy-5-oxotetrahydrofuran-2-yl](hydroxy)acetaldehyde
5-18-05-00033 [Beilstein]
D-Glucofuranuronic acid, γ-lactone
D-Glucuronic acid lactone
D-Glucuronic acid, γ-lactone
D-Glucuronolactone
Glucurolactona [Spanish] [INN]
More...

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

BRN 0083595 [DBID]
CHEBI:18268 [DBID]
D01800 [DBID]
MFCD00135622 [DBID]
NSC 656 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 403.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.7±6.0 kJ/mol
Flash Point: 174.9±17.5 °C
Index of Refraction: 1.597
Molar Refractivity: 34.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.77
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.44
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 104 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 99.6±3.0 dyne/cm
Molar Volume: 100.7±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) =  -2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-009  (Modified Grain method)
    MP  (exp database):  177.5 deg C
    Subcooled liquid VP: 1.42E-007 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: -2.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.57e+005 mg/L (21 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  257000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.598E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.60  (KowWin est)
  Log Kaw used:  -5.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5987
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4524  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4076  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4134
   Biowin6 (MITI Non-Linear Model):   0.9943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4813
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 2.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  1.35E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2047 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (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: -2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6939  hours   (289.1 days)
    Half-Life from Model Lake : 7.581E+004  hours   (3159 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       0.837           5.68         1000       
   Water     41.4            208          1000       
   Soil      57.7            416          1000       
   Sediment  0.0716          1.87e+003    0          
     Persistence Time: 259 hr




                    

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