ChemSpider 2D Image | Allyl-4,6-O-benzylidene-a-D-glucopyranoside | C16H20O6

Allyl-4,6-O-benzylidene-a-D-glucopyranoside

  • Molecular FormulaC16H20O6
  • Average mass308.326 Da
  • Monoisotopic mass308.125977 Da
  • ChemSpider ID9187457

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

20746-64-9 [RN]
4,6-O-Benzylidène-α-D-glucopyranoside d'allyle [French] [ACD/IUPAC Name]
Allyl 4,6-O-benzylidene-α-D-glucopyranoside [ACD/IUPAC Name]
Allyl-4,6-O-benzylidene-a-D-glucopyranoside
Allyl-4,6-O-benzyliden-α-D-glucopyranosid [German] [ACD/IUPAC Name]
α-D-Glucopyranoside, 2-propen-1-yl 4,6-O-(phenylmethylene)- [ACD/Index Name]
(2S,4aS,3R,4R,8aR)-6-phenyl-2-prop-2-enyloxy-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromene-3,4-diol
(4AR,6S,7R,8R,8aS)-6-(allyloxy)-2-phenylhexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
[20746-64-9] [RN]
a-D-Galactopyranoside,2-propenyl 4,6-O-(phenylmethylene)- (9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 498.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 255.3±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 78.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.29
    ACD/KOC (pH 5.5): 129.76
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.29
    ACD/KOC (pH 7.4): 129.75
    Polar Surface Area: 77 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 54.1±5.0 dyne/cm
    Molar Volume: 235.1±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-010  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  1329
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7939e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.578E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -14.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3431
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3043
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2706
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.08E-006 Pa (8.07E-009 mm Hg)
  Log Koa (Koawin est  ): 15.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79 
       Octanol/air (Koa) model:  1.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0975 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 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): 0.993 (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 = 0.127 (BCF = 1.338)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.826E+013  hours   (7.609E+011 days)
    Half-Life from Model Lake : 1.992E+014  hours   (8.3E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.61e-007       2.02         1000       
   Water     34              360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 614 hr

    Click to predict properties on the Chemicalize site


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