ChemSpider 2D Image | L-threo-2,3-Hexodiulosonic Acid g-Lactone | C6H6O6

L-threo-2,3-Hexodiulosonic Acid g-Lactone

  • Molecular FormulaC6H6O6
  • Average mass174.108 Da
  • Monoisotopic mass174.016434 Da
  • ChemSpider ID389547
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5R)-5-[(1S)-1,2-Dihydroxyéthyl]-2,3,4(5H)-furanetrione
(5R)-5-[(1S)-1,2-Dihydroxyéthyl]-2,3,4(5H)-furanetrione [French] [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,3,4(5H)-furantrion
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,3,4(5H)-furantrion [German] [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,3,4(5H)-furantrione [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]furan-2,3,4(5H)-trione (non-preferred name)
490-83-5 [RN]
L-threo-2,3-Hexodiulosonic Acid g-Lactone
L-threo-2,3-Hexodiulosonic acid γ-lactone
(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione
More...

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

261556_ALDRICH [DBID]
C05422 [DBID]
CHEBI:17242 [DBID]
D8132_SIGMA [DBID]
MFCD00066467 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GLUT1 substrate; oxidized form of L-Ascorbic acid Tocris Bioscience 5734
      Oxidized form of L-Ascorbic acid (Cat. No. 4055). Transported into cells through GLUT1. Selectively induces cell death in KRAS and BRAF mutant cells in vitro. Tocris Bioscience 5734

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

Density: 1.7±0.1 g/cm3
Boiling Point: 389.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.8±6.0 kJ/mol
Flash Point: 170.0±20.3 °C
Index of Refraction: 1.570
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -1.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.14
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.14
Polar Surface Area: 101 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 88.7±3.0 dyne/cm
Molar Volume: 99.9±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) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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: -1.80 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1563
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2746  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0844  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8714
   Biowin6 (MITI Non-Linear Model):   0.8960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1731
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 10.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.00618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7051 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (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: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.017E+010  hours   (2.09E+009 days)
    Half-Life from Model Lake : 5.473E+011  hours   (2.28E+010 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       3.1e-006        6.63         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form