ChemSpider 2D Image | 3-deoxy-D-fructose | C6H12O5

3-deoxy-D-fructose

  • Molecular FormulaC6H12O5
  • Average mass164.156 Da
  • Monoisotopic mass164.068466 Da
  • ChemSpider ID2338378

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Deoxy-D-erythro-hex-2-ulose [ACD/IUPAC Name]
3-deoxy-D-fructose
3-Desoxy-D-erythro-hex-2-ulose [German] [ACD/IUPAC Name]
3-Désoxy-D-érythro-hex-2-ulose [French] [ACD/IUPAC Name]
6196-57-2 [RN]
D-erythro-2-Hexulose, 3-deoxy- [ACD/Index Name]
(4S,5R)-1,4,5,6-tetrahydroxyhexan-2-one
3-Deoxy-D-erythro-2-Hexulose
3-Deoxy-D-erythro-hexulose
3-Deoxyfructose
More...

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

  • Miscellaneous

    • Chemical Class:

      A deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Ma; illard reaction. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:142685
      A deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Maillard reaction. ChEBI CHEBI:142685

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

Density: 1.4±0.1 g/cm3
Boiling Point: 467.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.1±6.0 kJ/mol
Flash Point: 250.7±25.2 °C
Index of Refraction: 1.535
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.25
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.53
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.53
Polar Surface Area: 98 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 115.5±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) =  -2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-006 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: -2.85 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-010  atm-m3/mole
   Group Method:   9.96E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.882E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.85  (KowWin est)
  Log Kaw used:  -7.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3111
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4538  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1065  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0330
   Biowin6 (MITI Non-Linear Model):   0.9765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7215
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 4.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  9.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  7.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7385 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.45 (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: -2.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.486E+005  hours   (3.536E+004 days)
    Half-Life from Model Lake : 9.257E+006  hours   (3.857E+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       0.047           5.06         1000       
   Water     34.9            208          1000       
   Soil      65              416          1000       
   Sediment  0.0604          1.87e+003    0          
     Persistence Time: 376 hr

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