ChemSpider 2D Image | ALLYL-TETRA-O-ACETYL-BETA-D- | C17H24O10

ALLYL-TETRA-O-ACETYL-β-D-

  • Molecular FormulaC17H24O10
  • Average mass388.366 Da
  • Monoisotopic mass388.136932 Da
  • ChemSpider ID5429525

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

10343-15-4 [RN]
2,3,4,6-Tétra-O-acétyl-β-D-glucopyranoside d'allyle [French] [ACD/IUPAC Name]
Allyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside [ACD/IUPAC Name]
Allyl-2,3,4,6-tetra-O-acetyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
ALLYL-TETRA-O-ACETYL-β-D-
MFCD03427087 [MDL number]
β-D-Glucopyranoside, 2-propen-1-yl, tetraacetate [ACD/Index Name]
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(allyloxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(allyloxy)-tetrahydro-2H-pyran-3,4,5-triyl triacetate
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

547301_ALDRICH [DBID]
ZINC04027062 [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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