ChemSpider 2D Image | 2-deoxyglucose | C6H12O5

2-deoxyglucose

  • Molecular FormulaC6H12O5
  • Average mass164.156 Da
  • Monoisotopic mass164.068466 Da
  • ChemSpider ID97292
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

154-17-6 [RN]
205-823-0 [EINECS]
2-Deoxy-D-arabinohexose
2-Deoxy-D-arabino-hexose [ACD/IUPAC Name]
2-Deoxy-D-glucose
2-deoxyglucose
2-Desoxy-D-arabino-hexose [German] [ACD/IUPAC Name]
2-Désoxy-D-arabino-hexose [French] [ACD/IUPAC Name]
D-arabino-Hexose, 2-deoxy- [ACD/Index Name]
MFCD00151328 [MDL number]
More...

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

9G2MP84A8W [DBID]
CHEBI:15866 [DBID]
HSDB 5484 [DBID]
UNII:9G2MP84A8W [DBID]
UNII-9G2MP84A8W [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 456.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±6.0 kJ/mol
Flash Point: 244.1±25.2 °C
Index of Refraction: 1.534
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -3.07
ACD/LogD (pH 5.5): -2.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 116.0±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) =  -2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    MP  (exp database):  146.5 deg C
    Subcooled liquid VP: 1.99E-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):  1e+006
       log Kow used: -2.69 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-013  atm-m3/mole
   Group Method:   1.90E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.506E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.69  (KowWin est)
  Log Kaw used:  -10.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5889
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4986  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3253  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2265
   Biowin6 (MITI Non-Linear Model):   0.9940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0441
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 8.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  3.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.00259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3192 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (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: -2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.99E+009  hours   (8.291E+007 days)
    Half-Life from Model Lake : 2.171E+010  hours   (9.044E+008 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       2.98e-005       3.24         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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