ChemSpider 2D Image | B-2-OCTYLGLUCOSIDE | C14H28O6

B-2-OCTYLGLUCOSIDE

  • Molecular FormulaC14H28O6
  • Average mass292.368 Da
  • Monoisotopic mass292.188599 Da
  • ChemSpider ID393100
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-O-Octyl-β-D-glucopyranose [ACD/IUPAC Name]
2-O-Octyl-β-D-glucopyranose [German] [ACD/IUPAC Name]
2-O-Octyl-β-D-glucopyranose [French] [ACD/IUPAC Name]
B-2-OCTYLGLUCOSIDE
β-D-Glucopyranose, 2-O-octyl- [ACD/Index Name]
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(octyloxy)oxane-2,4,5-triol
BEK
BGL
β-2-octylglucoside

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.7±6.0 kJ/mol
Flash Point: 239.0±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 74.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.89
ACD/KOC (pH 5.5): 179.45
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.89
ACD/KOC (pH 7.4): 179.44
Polar Surface Area: 99 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 246.2±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  434.9
       log Kow used: 1.75 (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 :   2.26E-014  atm-m3/mole
   Group Method:   2.39E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.264E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -12.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6570
   Biowin2 (Non-Linear Model)     :   0.1562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4739  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9478
   Biowin6 (MITI Non-Linear Model):   0.6672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8605
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 13.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.8757 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.648 (BCF = 4.447)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.43E+010  hours   (1.846E+009 days)
    Half-Life from Model Lake : 4.832E+011  hours   (2.014E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000662        1.98         1000       
   Water     24.8            208          1000       
   Soil      75.2            416          1000       
   Sediment  0.0639          1.87e+003    0          
     Persistence Time: 430 hr




                    

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