ChemSpider 2D Image | Ethyl β-D-fructofuranoside | C8H16O6

Ethyl β-D-fructofuranoside

  • Molecular FormulaC8H16O6
  • Average mass208.209 Da
  • Monoisotopic mass208.094681 Da
  • ChemSpider ID9944377
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1820-84-4 [RN]
Ethyl β-D-fructofuranoside [ACD/IUPAC Name]
Ethyl β-D-fructofuranoside
Ethyl-β-D-fructofuranosid [German] [ACD/IUPAC Name]
β-D-Fructofuranoside d'éthyle [French] [ACD/IUPAC Name]
β-D-Fructofuranoside, ethyl [ACD/Index Name]
(2R,3S,4S,5R)-2-Ethoxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3,4-diol
[1820-84-4] [RN]
2-ethyl-??-D-fructofuranoside
Ethyl b-D-fructofuranoside
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 417.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±6.0 kJ/mol
    Flash Point: 206.2±28.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 46.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.34
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.27
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.27
    Polar Surface Area: 99 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 65.5±5.0 dyne/cm
    Molar Volume: 147.5±5.0 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) =  -0.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  376.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  134.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
        Subcooled liquid VP: 1.85E-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):  1.92e+005
           log Kow used: -0.80 (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 :   2.07E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.083E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.80  (KowWin est)
      Log Kaw used:  -12.072  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.272
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4047
       Biowin2 (Non-Linear Model)     :   0.0170
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1495  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8922  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9938
       Biowin6 (MITI Non-Linear Model):   0.8369
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6352
     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):  2.47E-005 Pa (1.85E-007 mm Hg)
      Log Koa (Koawin est  ): 11.272
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.122 
           Octanol/air (Koa) model:  0.0459 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.815 
           Mackay model           :  0.907 
           Octanol/air (Koa) model:  0.786 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  58.9364 E-12 cm3/molecule-sec
          Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.178 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.861 (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: -0.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.081E+010  hours   (1.701E+009 days)
        Half-Life from Model Lake : 4.452E+011  hours   (1.855E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       2.96e-006       4.36         1000       
       Water     38.9            360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement