ChemSpider 2D Image | Hexo-2,5-diulose | C6H10O6

Hexo-2,5-diulose

  • Molecular FormulaC6H10O6
  • Average mass178.140 Da
  • Monoisotopic mass178.047745 Da
  • ChemSpider ID278141

More details:

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

2,5-Hexodiulose [ACD/Index Name]
5-Keto-D-fructose
Hexo-2,5-diulose [ACD/IUPAC Name]
Hexo-2,5-diulose [German] [ACD/IUPAC Name]
Hexo-2,5-diulose [French] [ACD/IUPAC Name]
1684-29-3 [RN]
5-dehydro-D-fructose
GRN7HJ7B3M

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

C00273 [DBID]
NSC231823 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 516.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 280.5±25.2 °C
Index of Refraction: 1.552
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.88
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.88
Polar Surface Area: 115 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 85.8±3.0 dyne/cm
Molar Volume: 112.6±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) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  5.046e+005
       log Kow used: -1.12 (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 :   2.62E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  0.030  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -1.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3113
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4004  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0597
   Biowin6 (MITI Non-Linear Model):   0.9765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3036
 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):  3.95E-005 Pa (2.96E-007 mm Hg)
  Log Koa (Koawin est  ): -1.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.076 
       Octanol/air (Koa) model:  1.74E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.733 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1.39E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1850 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (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: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.0262 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.392  hours
    Half-Life from Model Lake :      127.1  hours   (5.296 days)

 Removal In Wastewater Treatment:
    Total removal:              91.07  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.38  percent
    Total to Air:               90.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.92            5.68         1000       
   Water     86.3            208          1000       
   Soil      3.65            416          1000       
   Sediment  0.149           1.87e+003    0          
     Persistence Time: 59.2 hr

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