ChemSpider 2D Image | (1S,4R,5S,6S,7S)-2,8-Dioxabicyclo[3.2.1]octane-4,6,7-triyl triacetate | C12H16O8

(1S,4R,5S,6S,7S)-2,8-Dioxabicyclo[3.2.1]octane-4,6,7-triyl triacetate

  • Molecular FormulaC12H16O8
  • Average mass288.251 Da
  • Monoisotopic mass288.084503 Da
  • ChemSpider ID167609
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,4R,5S,6S,7S)-2,8-Dioxabicyclo[3.2.1]octan-4,6,7-triyl-triacetat [German] [ACD/IUPAC Name]
(1S,4R,5S,6S,7S)-2,8-Dioxabicyclo[3.2.1]octane-4,6,7-triyl triacetate [ACD/IUPAC Name]
Triacétate de (1S,4R,5S,6S,7S)-2,8-dioxabicyclo[3.2.1]octane-4,6,7-triyle [French] [ACD/IUPAC Name]
2,3,5-Triac-ahman
2,3,5-Tri-O-acetyl-1,6-anhydro-D-mannofuranose
2,3,5-tri-O-acetyl-1,6-anhydromannofuranose
31880-34-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 359.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 157.8±27.9 °C
Index of Refraction: 1.494
Molar Refractivity: 62.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 67.13
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 67.13
Polar Surface Area: 97 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 214.5±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000413  (Modified Grain method)
    Subcooled liquid VP: 0.000439 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):  1.098e+005
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0073e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-014  atm-m3/mole
   Group Method:   5.11E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -11.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4381
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9655  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0993  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9719
   Biowin6 (MITI Non-Linear Model):   0.7263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6757
 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):  0.0585 Pa (0.000439 mm Hg)
  Log Koa (Koawin est  ): 10.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-005 
       Octanol/air (Koa) model:  0.0143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00185 
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  0.534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8890 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00297 (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 :  2.725E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.442  days   
  Kb Half-Life at pH 7:     294.416  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.542E+010  hours   (1.059E+009 days)
    Half-Life from Model Lake : 2.773E+011  hours   (1.156E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.23e-007       7.36         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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