ChemSpider 2D Image | Cyclohexyl 3,4,6-tri-O-acetyl-beta-D-galactopyranoside | C18H28O9

Cyclohexyl 3,4,6-tri-O-acetyl-β-D-galactopyranoside

  • Molecular FormulaC18H28O9
  • Average mass388.409 Da
  • Monoisotopic mass388.173340 Da
  • ChemSpider ID8425149

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3,4,6-Tri-O-acétyl-β-D-galactopyranoside de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 3,4,6-tri-O-acetyl-β-D-galactopyranoside [ACD/IUPAC Name]
Cyclohexyl-3,4,6-tri-O-acetyl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
β-D-Galactopyranoside, cyclohexyl, 3,4,6-triacetate [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 167.1±22.2 °C
Index of Refraction: 1.504
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.83
ACD/KOC (pH 5.5): 273.61
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.83
ACD/KOC (pH 7.4): 273.61
Polar Surface Area: 118 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 309.7±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.56E-008 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):  441.2
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-018  atm-m3/mole
   Group Method:   7.73E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -15.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5492
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9041  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9758
   Biowin6 (MITI Non-Linear Model):   0.5829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3938
 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):  2.08E-006 Pa (1.56E-008 mm Hg)
  Log Koa (Koawin est  ): 17.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44 
       Octanol/air (Koa) model:  3.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3753 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (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]:
  Total Kb for pH > 8 at 25 deg C :  3.568E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.481  days   
  Kb Half-Life at pH 7:     224.808  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.583 (BCF = 3.828)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+014  hours   (6.148E+012 days)
    Half-Life from Model Lake :  1.61E+015  hours   (6.707E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       9.67e-009       3.5          1000       
   Water     26.9            360          1000       
   Soil      73              720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 671 hr

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