ChemSpider 2D Image | 2-O-Hexyl-beta-D-glucopyranose | C12H24O6

2-O-Hexyl-β-D-glucopyranose

  • Molecular FormulaC12H24O6
  • Average mass264.315 Da
  • Monoisotopic mass264.157288 Da
  • ChemSpider ID4484274

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-O-Hexyl-β-D-glucopyranose [ACD/IUPAC Name]
2-O-Hexyl-β-D-glucopyranose [German] [ACD/IUPAC Name]
2-O-Hexyl-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 2-O-hexyl- [ACD/Index Name]
B-2-OCTYLGLUCOSIDE
BGL

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.0±6.0 kJ/mol
Flash Point: 227.0±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 43.98
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 43.98
Polar Surface Area: 99 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 213.7±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-010  (Modified Grain method)
    Subcooled liquid VP: 6.25E-009 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):  4341
       log Kow used: 0.77 (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 :   1.28E-014  atm-m3/mole
   Group Method:   1.20E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.2161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5359  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2338  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9324
   Biowin6 (MITI Non-Linear Model):   0.6562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  8.33E-007 Pa (6.25E-009 mm Hg)
  Log Koa (Koawin est  ): 13.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6 
       Octanol/air (Koa) model:  2.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.0496 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.437E+010  hours   (3.099E+009 days)
    Half-Life from Model Lake : 8.113E+011  hours   (3.38E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.11e-005       2.02         1000       
   Water     32.3            208          1000       
   Soil      67.7            416          1000       
   Sediment  0.0588          1.87e+003    0          
     Persistence Time: 396 hr

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