ChemSpider 2D Image | 3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-on | C6H10O6

3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-on

  • Molecular FormulaC6H10O6
  • Average mass178.140 Da
  • Monoisotopic mass178.047745 Da
  • ChemSpider ID716

More details:

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

3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-on
3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
3,4,5-Trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-one
3,4,5-Trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
1,5-Gluconolactone
1335-57-5 [RN]
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-one
More...

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

NSC 34393 [DBID]
NSC34393 [DBID]
NSC407014 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 446.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 192.3±20.3 °C
Index of Refraction: 1.608
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.38
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 107 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 98.4±3.0 dyne/cm
Molar Volume: 103.5±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) =  -1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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: -1.98 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.9e+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) =  590000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.469E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.98  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4718
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5856  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3375  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2696
   Biowin6 (MITI Non-Linear Model):   0.9772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7228
 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):  4.88E-006 Pa (3.66E-008 mm Hg)
  Log Koa (Koawin est  ): 5.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.615 
       Octanol/air (Koa) model:  4.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  3.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4111 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (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: -1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.663E+005  hours   (2.359E+004 days)
    Half-Life from Model Lake : 6.178E+006  hours   (2.574E+005 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       0.555           7.92         1000       
   Water     37.7            208          1000       
   Soil      61.7            416          1000       
   Sediment  0.0653          1.87e+003    0          
     Persistence Time: 312 hr

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