ChemSpider 2D Image | 1,2,3-Tri-O-acetyl-4,6-O-benzylidene-beta-D-glucopyranose | C19H22O9

1,2,3-Tri-O-acetyl-4,6-O-benzylidene-β-D-glucopyranose

  • Molecular FormulaC19H22O9
  • Average mass394.373 Da
  • Monoisotopic mass394.126373 Da
  • ChemSpider ID8819687

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1,2,3-Tri-O-acetyl-4,6-O-benzylidene-β-D-glucopyranose [ACD/IUPAC Name]
1,2,3-Tri-O-acétyl-4,6-O-benzylidène-β-D-glucopyranose [French] [ACD/IUPAC Name]
1,2,3-Tri-O-acetyl-4,6-O-benzyliden-β-D-glucopyranose [German] [ACD/IUPAC Name]
173936-77-1 [RN]
60618-81-7 [RN]
β-D-Glucopyranose, 4,6-O-(phenylmethylene)-, triacetate [ACD/Index Name]
1,2,3-Tri-O-acetyl-4,6-O-(R)-benzylidene-b-D-glucopyranose
1,2,3-Tri-O-acetyl-4,6-O-benzylidene-?-D-glucopyra
1,2,3-Tri-O-acetyl-4,6-O-benzylidene-b-D-glucopyranose
1,2,3-Tri-O-acetyl-4,6-O-benzylidene-ß-D-glucopyra
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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: 492.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 215.0±28.8 °C
    Index of Refraction: 1.544
    Molar Refractivity: 93.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 105.85
    ACD/KOC (pH 5.5): 979.21
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 105.85
    ACD/KOC (pH 7.4): 979.21
    Polar Surface Area: 107 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 50.7±5.0 dyne/cm
    Molar Volume: 296.4±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-008  (Modified Grain method)
    Subcooled liquid VP: 9.71E-007 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):  4593
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9237.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.502E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -14.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1683
   Biowin2 (Non-Linear Model)     :   0.7609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9413  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6890
   Biowin6 (MITI Non-Linear Model):   0.2088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1925
 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):  0.000129 Pa (9.71E-007 mm Hg)
  Log Koa (Koawin est  ): 14.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3493 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.38
      Log Koc:  1.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.588E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.052  days   
  Kb Half-Life at pH 7:      50.516  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.151E+013  hours   (1.313E+012 days)
    Half-Life from Model Lake : 3.437E+014  hours   (1.432E+013 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       1.02e-009       2.94         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

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