ChemSpider 2D Image | 3-O-Acetyl-1,2-O-isopropylidene-a-D-glucofuranose | C11H18O7

3-O-Acetyl-1,2-O-isopropylidene-a-D-glucofuranose

  • Molecular FormulaC11H18O7
  • Average mass262.256 Da
  • Monoisotopic mass262.105255 Da
  • ChemSpider ID9175041

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

24807-96-3 [RN]
3-O-Acetyl-1,2-O-isopropylidene-a-D-glucofuranose
3-O-Acetyl-1,2-O-isopropylidene-α-D-glucofuranose [ACD/IUPAC Name]
3-O-Acétyl-1,2-O-isopropylidène-α-D-glucofuranose [French] [ACD/IUPAC Name]
3-O-Acetyl-1,2-O-isopropyliden-α-D-glucofuranose [German] [ACD/IUPAC Name]
α-D-Glucofuranose, 1,2-O-(1-methylethylidene)-, 3-acetate [ACD/Index Name]
(3AR,5R,6S,6aR)-5-((R)-1,2-dihydroxyethyl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate
(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl acetate
(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate
[24807-96-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04375862 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 392.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±6.0 kJ/mol
    Flash Point: 148.4±21.4 °C
    Index of Refraction: 1.521
    Molar Refractivity: 58.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 40.85
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.25
    ACD/KOC (pH 7.4): 40.85
    Polar Surface Area: 94 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 51.5±5.0 dyne/cm
    Molar Volume: 193.4±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-008  (Modified Grain method)
    Subcooled liquid VP: 8.1E-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):  2.34e+004
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -14.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1117
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8416  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7197
   Biowin6 (MITI Non-Linear Model):   0.3445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0533
 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):  0.000108 Pa (8.1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  26.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9420 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.595 (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 :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.99E+012  hours   (2.079E+011 days)
    Half-Life from Model Lake : 5.444E+013  hours   (2.268E+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       9.52e-009       6.27         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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