ChemSpider 2D Image | Benzyl 2,6-di-O-acetyl-alpha-D-galactopyranoside | C17H22O8

Benzyl 2,6-di-O-acetyl-α-D-galactopyranoside

  • Molecular FormulaC17H22O8
  • Average mass354.352 Da
  • Monoisotopic mass354.131470 Da
  • ChemSpider ID9317880

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,6-Di-O-acétyl-α-D-galactopyranoside de benzyle [French] [ACD/IUPAC Name]
Benzyl 2,6-di-O-acetyl-α-D-galactopyranoside [ACD/IUPAC Name]
Benzyl-2,6-di-O-acetyl-α-D-galactopyranosid [German] [ACD/IUPAC Name]
α-D-Galactopyranoside, phenylmethyl, 2,6-diacetate [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: 484.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 170.4±22.2 °C
Index of Refraction: 1.553
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.09
ACD/KOC (pH 5.5): 141.49
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.09
ACD/KOC (pH 7.4): 141.49
Polar Surface Area: 112 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 268.0±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  2627
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3867e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-018  atm-m3/mole
   Group Method:   3.01E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -15.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6780
   Biowin2 (Non-Linear Model)     :   0.9648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0211  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0387  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7685
   Biowin6 (MITI Non-Linear Model):   0.3272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7286
 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):  3.55E-007 Pa (2.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6233 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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 :  3.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.659  days   
  Kb Half-Life at pH 7:     226.589  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+014  hours   (8.616E+012 days)
    Half-Life from Model Lake : 2.256E+015  hours   (9.399E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.55e-008       3.97         1000       
   Water     37.7            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr

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