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ChemSpider 2D Image | Hexose | C6H12O6

Hexose

  • Molecular FormulaC6H12O6
  • Average mass180.156 Da
  • Monoisotopic mass180.063385 Da
  • ChemSpider ID23139

More details:

Date of deprecation: 15:43, Aug 11, 2022
Reason for deprecation: Deprecate record: no defined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

2,3,4,5,6-pentahydroxyhexanal
Hexose [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Hexose [German] [ACD/Index Name] [ACD/IUPAC Name]
Hexose [French] [ACD/Index Name] [ACD/IUPAC Name]
106032-62-6 [RN]
201417-01-8 [RN]
9050-36-6 [RN]
93780-23-5 [RN]
d(+)-Glucose
DEXTROSE BROTH
More...

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

C01662 [DBID]
G2899_SIGMA [DBID]
G3399_SIGMA [DBID]
G3524_SIGMA [DBID]
G9899_SIGMA [DBID]
M5032_SIGMA [DBID]
NSC 83659 [DBID]
NSC224293 [DBID]
NSC2573 [DBID]
NSC26247 [DBID]
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 527.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±6.0 kJ/mol
    Flash Point: 286.7±26.6 °C
    Index of Refraction: 1.573
    Molar Refractivity: 37.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -3.17
    ACD/LogD (pH 5.5): -2.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.49
    ACD/LogD (pH 7.4): -2.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.49
    Polar Surface Area: 118 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 92.1±3.0 dyne/cm
    Molar Volume: 113.9±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) =  -2.43
    Log Kow (Exper. database match) =  -3.24
       Exper. Ref:  Sangster 1994

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    MP  (exp database):  132 dec deg C
    Subcooled liquid VP: 1.91E-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):  1e+006
       log Kow used: -3.24 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.83e+005 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  7.13e+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) =  683000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  713000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.840E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.24  (exp database)
  Log Kaw used:  -8.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7401
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6232  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4317  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2400
   Biowin6 (MITI Non-Linear Model):   0.9941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9851
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 5.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  5.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  4.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8614 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.857 (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: -3.24 (expkow database)

 Volatilization from Water:
    Henry LC:  5.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+007  hours   (5.569E+005 days)
    Half-Life from Model Lake : 1.458E+008  hours   (6.075E+006 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       0.013           3.02         1000       
   Water     34.7            208          1000       
   Soil      65.3            416          1000       
   Sediment  0.06            1.87e+003    0          
     Persistence Time: 382 hr

    Click to predict properties on the Chemicalize site


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