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Search term: O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)CO (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | L-(+)-Fructose | C6H12O6

L-(+)-Fructose

  • Molecular FormulaC6H12O6
  • Average mass180.156 Da
  • Monoisotopic mass180.063385 Da
  • ChemSpider ID4573712
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

L-(+)-Fructose
7776-48-9 [RN]
Fructose [JAN] [Wiki]
keto-L-fructose
L-Fructose [ACD/Index Name] [ACD/IUPAC Name]
L-Fructose [German] [ACD/Index Name] [ACD/IUPAC Name]
L-Fructose [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD05662378
ZJ8X2IF6RJ
More...

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

AI3-23514 [DBID]
C10906 [DBID]
CCRIS 3335 [DBID]
CHEBI:37724 [DBID]
D00114 [DBID]
UNII-02T79V874P [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 551.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±6.0 kJ/mol
    Flash Point: 301.5±26.6 °C
    Index of Refraction: 1.574
    Molar Refractivity: 37.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -1.63
    ACD/LogD (pH 5.5): -2.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.85
    ACD/LogD (pH 7.4): -2.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.85
    Polar Surface Area: 118 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 92.7±3.0 dyne/cm
    Molar Volume: 113.4±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) =  -1.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  379.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  129.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.2E-009  (Modified Grain method)
        MP  (exp database):  165 deg C
        Subcooled liquid VP: 1.43E-007 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):  9.769e+005
           log Kow used: -1.46 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  3.6e+005 mg/L (17 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  360000.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.38E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.262E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.46  (KowWin est)
      Log Kaw used:  -5.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.789
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4623
       Biowin2 (Non-Linear Model)     :   0.9963
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.5784  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.2128  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0464
       Biowin6 (MITI Non-Linear Model):   0.9768
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6624
     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):  1.91E-005 Pa (1.43E-007 mm Hg)
      Log Koa (Koawin est  ): 3.789
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.157 
           Octanol/air (Koa) model:  1.51E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.85 
           Mackay model           :  0.926 
           Octanol/air (Koa) model:  1.21E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  56.2806 E-12 cm3/molecule-sec
          Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.281 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.888 (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: -1.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       5696  hours   (237.3 days)
        Half-Life from Model Lake : 6.225E+004  hours   (2594 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.724           4.56         1000       
       Water     41.8            208          1000       
       Soil      57.4            416          1000       
       Sediment  0.0724          1.87e+003    0          
         Persistence Time: 254 hr
    
    
    
    
                        

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