ChemSpider 2D Image | MFCD00005391 | C6H10O6

MFCD00005391

  • Molecular FormulaC6H10O6
  • Average mass178.140 Da
  • Monoisotopic mass178.047745 Da
  • ChemSpider ID144747

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4S,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxydihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3R,4S,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxydihydro-2(3H)-furanone [ACD/IUPAC Name]
(3R,4S,5S)-5-[(1R)-1,2-Dihydroxyéthyl]-3,4-dihydroxydihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(3R,4S,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one (non-preferred name)
228-678-5 [EINECS]
6322-07-2 [RN]
D(-)-Gulono-1,4-lactone
D-(-)-Gulono-1,4-lactone
d-Gulonic acid γ-lactone
D-Gulonic acid-1,4-lactone
More...

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

83012 [DBID]
02.07.6322 [DBID]
219355_ALDRICH [DBID]
ZINC00895607 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 467.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.2±6.0 kJ/mol
Flash Point: 201.5±14.7 °C
Index of Refraction: 1.625
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -3.15
ACD/LogD (pH 5.5): -2.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 109.3±3.0 dyne/cm
Molar Volume: 100.8±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) =  -2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-009  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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: -2.57 (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 :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.57  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.679
      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)    :   1.2065
   Biowin6 (MITI Non-Linear Model):   0.9778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5175
 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):  6.87E-006 Pa (5.15E-008 mm Hg)
  Log Koa (Koawin est  ): 4.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  1.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  9.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0904 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (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: -2.57 (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       0.504           9.84         1000       
   Water     36.9            208          1000       
   Soil      62.6            416          1000       
   Sediment  0.0638          1.87e+003    0          
     Persistence Time: 328 hr

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