ChemSpider 2D Image | L-threo-Hex-1-eofuranos-3-ulose | C6H8O6

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

  • Molecular FormulaC6H8O6
  • Average mass176.124 Da
  • Monoisotopic mass176.032089 Da
  • ChemSpider ID5581

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxy-furan-3-one
50-81-7 [RN]
L-threo-Hex-1-enofuranos-3-ulose [ACD/Index Name] [ACD/IUPAC Name]
L-threo-Hex-1-enofuranos-3-ulose [German] [ACD/IUPAC Name]
L-thréo-Hex-1-énofuranos-3-ulose [French] [ACD/IUPAC Name]
L-threo-Hex-1-eofuranos-3-ulose
(2r)-2-[(1s)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one
(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
More...

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

AIDS002072 [DBID]
AIDS-002072 [DBID]
bmse000182 [DBID]
Caswell No. 061B [DBID]
CCRIS 57 [DBID]
CHEBI:29073 [DBID]
FEMA No. 2109 [DBID]
HSDB 818 [DBID]
LS-145 [DBID]
NCGC00091517-01 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 415.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±6.0 kJ/mol
Flash Point: 180.4±22.2 °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: -2.65
ACD/LogD (pH 5.5): -3.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.31
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) =  -1.31

 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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