5-(1,2-Dihydroxyethyl)-3,4-dihydroxy-2(5H)-furanone C6H8O6 structure

Flashcard maker : Killian Parsons

C6H8O6 structure
Molecular Formula C6H8O6
Average mass 176.124 Da
Density 2.0±0.1 g/cm3
Boiling Point 552.7±50.0 °C at 760 mmHg
Flash Point 238.2±23.6 °C
Molar Refractivity 35.3±0.3 cm3
Polarizability 14.0±0.5 10-24cm3
Surface Tension 140.6±3.0 dyne/cm
Molar Volume 90.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      190 °C LKT Labs
      168.5 °C Jean-Claude Bradley Open Melting Point Dataset 25993
      169-172 °C LabNetwork LN00221393
      168 °C (Decomposes) FooDB FDB012005
    • Experimental Optical Rotation:

      20 FooDB FDB012005
    • Experimental Solubility:

      Soluble in water. Insoluble in ether, chloroform, benzene, or oils. LKT Labs
  • Miscellaneous
    • Safety:

      H312 H302 H332 H315 H319 H335 LKT Labs
      R20/21/22 R36/37/38 LKT Labs
      Xn, Xi LKT Labs
  • Gas Chromatography
    • Retention Index (Kovats):

      1632 (estimated with error: 89) NIST Spectra mainlib_107119, mainlib_228563, mainlib_76447, replib_185659, replib_234723, replib_159345, replib_25046, replib_247986

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

Density: 2.0±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 238.2±23.6 °C
Index of Refraction: 1.711
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.41
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 140.6±3.0 dyne/cm
Molar Volume: 90.1±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) = -1.88
 Log Kow (Exper. database match) = -1.85
 Exper. Ref: Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 424.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 155.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method)
 MP (exp database): 168.5 deg C
 Subcooled liquid VP: 5.4E-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: -1.85 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4e+005 mg/L (40 deg C)
 Exper. Ref: MERCK INDEX (1996)
 Water Sol (Exper. database match) = 4e+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) = 400000.00
 Exper. Ref: MERCK INDEX (1996)
 Wat Sol (Exper. database match) = 400000.00
 Exper. Ref: MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.07E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.148E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.85 (exp database)
 Log Kaw used: -5.779 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.929
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.4728
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5900 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3404 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1876
 Biowin6 (MITI Non-Linear Model): 0.9838
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.4386
 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): 7.2E-007 Pa (5.4E-009 mm Hg)
 Log Koa (Koawin est ): 3.929
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.17 
 Octanol/air (Koa) model: 2.08E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.993 
 Mackay model : 0.997 
 Octanol/air (Koa) model: 1.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 55.7969 E-12 cm3/molecule-sec
 Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.300 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.995 (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: -1.85 (expkow database)

 Volatilization from Water:
 Henry LC: 4.07E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.909E+004 hours (795.5 days)
 Half-Life from Model Lake : 2.084E+005 hours (8683 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 0.618 3.87 1000 
 Water 41.8 208 1000 
 Soil 57.5 416 1000 
 Sediment 0.0723 1.87e+003 0 
 Persistence Time: 254 hr


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