ChemSpider 2D Image | 1,2,3-Tri-O-acetyl-4,6-O-isopropylidenehexopyranose | C15H22O9

1,2,3-Tri-O-acetyl-4,6-O-isopropylidenehexopyranose

  • Molecular FormulaC15H22O9
  • Average mass346.330 Da
  • Monoisotopic mass346.126373 Da
  • ChemSpider ID278198

More details:

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

1,2,3-Tri-O-acetyl-4,6-O-isopropylidenehexopyranose [ACD/IUPAC Name]
1,2,3-Tri-O-acétyl-4,6-O-isopropylidènehexopyranose [French] [ACD/IUPAC Name]
1,2,3-Tri-O-acetyl-4,6-O-isopropylidenhexopyranose [German] [ACD/IUPAC Name]
Hexopyranose, 4,6-O-(1-methylethylidene)-, triacetate [ACD/Index Name]
(3,4-DIACETYLOXY-9,9-DIMETHYL-5,8,10-TRIOXABICYCLO[4.4.0]DEC-2-YL) ACETATE
50605-20-4 [RN]

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

NSC231923 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 405.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 176.6±28.8 °C
Index of Refraction: 1.491
Molar Refractivity: 78.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.38
ACD/KOC (pH 5.5): 257.53
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.38
ACD/KOC (pH 7.4): 257.53
Polar Surface Area: 107 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 269.7±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-006  (Modified Grain method)
    Subcooled liquid VP: 4.17E-005 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):  1.012e+004
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.756E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -13.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1208
   Biowin2 (Non-Linear Model)     :   0.1568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8523  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8690
   Biowin6 (MITI Non-Linear Model):   0.4085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0750
 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):  0.00556 Pa (4.17E-005 mm Hg)
  Log Koa (Koawin est  ): 13.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  4.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5750 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0302 (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 :  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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+012  hours   (5.633E+010 days)
    Half-Life from Model Lake : 1.475E+013  hours   (6.145E+011 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       1.15e-008       3.35         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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