ChemSpider 2D Image | Allyl 2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside | C17H24O10

Allyl 2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside

  • Molecular FormulaC17H24O10
  • Average mass388.366 Da
  • Monoisotopic mass388.136932 Da
  • ChemSpider ID5441126
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2,3,4,6-Tétra-O-acétyl-β-D-galactopyranoside d'allyle [French] [ACD/IUPAC Name]
54400-76-9 [RN]
Allyl 2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside
Allyl 2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside [ACD/IUPAC Name]
Allyl-2,3,4,6-tetra-O-acetyl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
β-D-Galactopyranoside, 2-propen-1-yl, tetraacetate [ACD/Index Name]
(2R,3S,4S,5R,6R)-2-(acetoxymethyl)-6-(allyloxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
1-O-allyl-2,3,4,6-tetra-O-acetyl-??-d-galactopyranose

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

ZINC04073235 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 438.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 189.1±28.8 °C
    Index of Refraction: 1.483
    Molar Refractivity: 89.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.87
    ACD/KOC (pH 5.5): 152.35
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.87
    ACD/KOC (pH 7.4): 152.35
    Polar Surface Area: 124 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 43.6±5.0 dyne/cm
    Molar Volume: 312.6±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) =  0.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  405.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.32E-006  (Modified Grain method)
        Subcooled liquid VP: 6.22E-006 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):  2012
           log Kow used: 0.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12586 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.68E-016  atm-m3/mole
       Group Method:   3.38E-018  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.353E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.30  (KowWin est)
      Log Kaw used:  -13.823  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.123
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5647
       Biowin2 (Non-Linear Model)     :   0.9990
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8844  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1838  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.1159
       Biowin6 (MITI Non-Linear Model):   0.7789
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7194
     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):  0.000829 Pa (6.22E-006 mm Hg)
      Log Koa (Koawin est  ): 14.123
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00362 
           Octanol/air (Koa) model:  32.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.116 
           Mackay model           :  0.224 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  74.7294 E-12 cm3/molecule-sec
          Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.718 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  159.7
          Log Koc:  2.203 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.357E-001  L/mol-sec
      Kb Half-Life at pH 8:      14.975  days   
      Kb Half-Life at pH 7:     149.753  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.135E+012  hours   (1.306E+011 days)
        Half-Life from Model Lake :  3.42E+013  hours   (1.425E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  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       9.77e-009       2.99         1000       
       Water     38              360          1000       
       Soil      62              720          1000       
       Sediment  0.0708          3.24e+003    0          
         Persistence Time: 586 hr
    
    
    
    
                        

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