ChemSpider 2D Image | 1,5-Anhydro-D-fructose | C6H10O5

1,5-Anhydro-D-fructose

  • Molecular FormulaC6H10O5
  • Average mass162.141 Da
  • Monoisotopic mass162.052826 Da
  • ChemSpider ID112421

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,5-Anhydro-D-fructose [ACD/IUPAC Name]
1,5-Anhydro-D-fructose [German] [ACD/IUPAC Name]
1,5-Anhydro-D-fructose [French] [ACD/IUPAC Name]
75414-43-6 [RN]
D-Fructose, 1,5-anhydro- [ACD/Index Name]
(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)dihydro-2H-pyran-3(4H)-one
(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
1,5-anhydro-D-arabino-hex-2-ulose
1,5-anhydro-D-threo-hex-2-ulose
1,5-anhydrofructose
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 405.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.9±6.0 kJ/mol
Flash Point: 176.1±22.2 °C
Index of Refraction: 1.555
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.43
Polar Surface Area: 87 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 106.5±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-007  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  1.185e+005
       log Kow used: -0.29 (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 :   6.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.103E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -7.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8060
   Biowin2 (Non-Linear Model)     :   0.5442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2896  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9389
   Biowin6 (MITI Non-Linear Model):   0.8654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6096
 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):  0.000312 Pa (2.34E-006 mm Hg)
  Log Koa (Koawin est  ): 7.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00962 
       Octanol/air (Koa) model:  4.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.258 
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  0.00037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4530 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.346 (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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+006  hours   (4.664E+004 days)
    Half-Life from Model Lake : 1.221E+007  hours   (5.088E+005 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       0.0309          3.92         1000       
   Water     34.6            208          1000       
   Soil      65.3            416          1000       
   Sediment  0.0602          1.87e+003    0          
     Persistence Time: 378 hr

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