ChemSpider 2D Image | Decyl beta-D-glucopyranoside | C16H32O6

Decyl β-D-glucopyranoside

  • Molecular FormulaC16H32O6
  • Average mass320.422 Da
  • Monoisotopic mass320.219879 Da
  • ChemSpider ID55973
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

261-469-7 [EINECS]
Decyl β-D-glucopyranoside [ACD/IUPAC Name]
Decyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de décyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, decyl [ACD/Index Name]
(2R,3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
(2R,3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
(2R,3R,4S,5S,6R)-2-decoxy-6-methylol-tetrahydropyran-3,4,5-triol
(4S,5S,2R,3R,6R)-2-decyloxy-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol
¦Â-D-Glucopyranoside, decyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D5394_SIGMA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.3±6.0 kJ/mol
Flash Point: 242.0±28.7 °C
Index of Refraction: 1.512
Molar Refractivity: 83.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.91
ACD/KOC (pH 5.5): 495.88
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.91
ACD/KOC (pH 7.4): 495.88
Polar Surface Area: 99 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 278.7±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-012  (Modified Grain method)
    Subcooled liquid VP: 1.99E-010 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):  215.1
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2605e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-013  atm-m3/mole
   Group Method:   4.77E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.526E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -11.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6436
   Biowin2 (Non-Linear Model)     :   0.1105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4119  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9631
   Biowin6 (MITI Non-Linear Model):   0.6780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9125
 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):  2.65E-008 Pa (1.99E-010 mm Hg)
  Log Koa (Koawin est  ): 13.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  113 
       Octanol/air (Koa) model:  2.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.8589 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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 = 0.775 (BCF = 5.961)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+009  hours   (2.183E+008 days)
    Half-Life from Model Lake : 5.717E+010  hours   (2.382E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.032           3.1          1000       
   Water     23.9            208          1000       
   Soil      76              416          1000       
   Sediment  0.0707          1.87e+003    0          
     Persistence Time: 421 hr




                    

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