InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	5581
Empirical Formula:	C₆H₈O₆
Molecular Weight:	176.1241
Nominal Mass:	176 Da
Average Mass:	176.1241 Da
Monoisotopic Mass:	176.032088 Da

Systematic Name:

L-threo-hex-1-enofuranos-3-ulose

SMILES:

O=C1C(\O)=C(\O)O[C@@H]1[C@@H](O)CO Copy

InChI:

InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 Copy

InChIKey:

TYQCGQRIZGCHNB-JLAZNSOCBA

Std. InChI:

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 Copy

Std. InChIKey:

TYQCGQRIZGCHNB-JLAZNSOCSA-N

Patents

Articles

Identifiers

Names and Synonyms
Database ID(s)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxy-furan-3-one

50-81-7 [RN]

L-threo-hex-1-enofuranos-3-ulose

L-threo-Hex-1-eofuranos-3-ulose

(R)-2-((S)-1,2-dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one

(R)-5-((S)-1,2-Dihydroxy-ethyl)-3,4-dihydroxy-5H-furan-2-one

(R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one

3-Keto-L-gulofuranolactone

3-Oxo-L-gulofuranolactone

3-Oxo-L-gulofuranolactone (enol form)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

AIDS002072

AIDS-002072

bmse000182

Caswell No. 061B

CCRIS 57

CHEBI:29073

FEMA No. 2109

HSDB 818

LS-145

NCGC00091517-01

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	-2.65	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-4.27	ACD/LogD (pH 7.4):	-5.86
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	6	#H bond donors:	4
#Freely Rotating Bonds:	6	Polar Surface Area:	63.22 Å²
Index of Refraction:	1.711	Molar Refractivity:	35.26 cm³
Molar Volume:	90.1 cm³	Polarizability:	13.97 10^-24cm³
Surface Tension:	140.5 dyne/cm	Density:	1.954 g/cm³
Flash Point:	180.4 °C	Enthalpy of Vaporization:	77.28 kJ/mol
Boiling Point:	415.8 °C at 760 mmHg	Vapour Pressure:	1.18E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  7.624e+005
       log Kow used: -1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.502e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.982E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -6.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9581
   Biowin2 (Non-Linear Model)     :   0.7496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4187  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0795  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9631
   Biowin6 (MITI Non-Linear Model):   0.9156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6176
 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):  3.47E-006 Pa (2.6E-008 mm Hg)
  Log Koa (Koawin est  ): 5.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  6.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  4.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.8393 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+005  hours   (6703 days)
    Half-Life from Model Lake : 1.755E+006  hours   (7.313E+004 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       0.25            1.42         1000       
   Water     42.3            208          1000       
   Soil      57.4            416          1000       
   Sediment  0.0733          1.87e+003    0          
     Persistence Time: 248 hr

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