ChemSpider 2D Image | Methyl 3-O-decyl-beta-D-galactopyranoside | C17H34O6

Methyl 3-O-decyl-β-D-galactopyranoside

  • Molecular FormulaC17H34O6
  • Average mass334.448 Da
  • Monoisotopic mass334.235535 Da
  • ChemSpider ID9798908

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-O-Décyl-β-D-galactopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 3-O-decyl-β-D-galactopyranoside [ACD/IUPAC Name]
Methyl-3-O-decyl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
β-D-Galactopyranoside, methyl 3-O-decyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 485.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.5±6.0 kJ/mol
Flash Point: 247.4±28.7 °C
Index of Refraction: 1.494
Molar Refractivity: 88.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 501.11
ACD/KOC (pH 5.5): 2980.01
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 501.11
ACD/KOC (pH 7.4): 2980.00
Polar Surface Area: 88 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 303.6±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  17.79
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0003e+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 :   6.39E-014  atm-m3/mole
   Group Method:   6.58E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.046E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -11.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1309
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9934  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7622
   Biowin6 (MITI Non-Linear Model):   0.3203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4429
 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):  8.8E-008 Pa (6.6E-010 mm Hg)
  Log Koa (Koawin est  ): 14.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.1 
       Octanol/air (Koa) model:  116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1795 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 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 = 1.676 (BCF = 47.43)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.676E+010  hours   (6.982E+008 days)
    Half-Life from Model Lake : 1.828E+011  hours   (7.617E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00177         2.82         1000       
   Water     16.7            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.332           3.24e+003    0          
     Persistence Time: 773 hr

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