ChemSpider 2D Image | (1R,4S)-2,3-Dioxabicyclo[2.2.2]oct-5-ene | C6H8O2

(1R,4S)-2,3-Dioxabicyclo[2.2.2]oct-5-ene

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID9117603

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,4S)-2,3-Dioxabicyclo[2.2.2]oct-5-en [German] [ACD/IUPAC Name]
(1R,4S)-2,3-Dioxabicyclo[2.2.2]oct-5-ene [ACD/IUPAC Name]
(1R,4S)-2,3-Dioxabicyclo[2.2.2]oct-5-ène [French] [ACD/IUPAC Name]
2,3-Dioxabicyclo[2.2.2]oct-5-ene, (1R,4S)- [ACD/Index Name]
2,3-Dioxabicyclo[2.2.2]oct-5-ene [ACD/Index Name] [ACD/IUPAC Name]
6671-70-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 115.3±20.0 °C at 760 mmHg
Vapour Pressure: 22.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 56.8±28.6 °C
Index of Refraction: 1.492
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 77.94
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.08
ACD/KOC (pH 7.4): 77.94
Polar Surface Area: 18 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 98.3±3.0 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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3366
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  709.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.564E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -1.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9514  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4553
   Biowin6 (MITI Non-Linear Model):   0.3917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5279
 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):  717 Pa (5.38 mm Hg)
  Log Koa (Koawin est  ): 3.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-009 
       Octanol/air (Koa) model:  2.98E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-007 
       Mackay model           :  3.35E-007 
       Octanol/air (Koa) model:  2.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9985 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529.1
      Log Koc:  2.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.655 (BCF = 4.513)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.615  hours
    Half-Life from Model Lake :      106.4  hours   (4.434 days)

 Removal In Wastewater Treatment:
    Total removal:              33.76  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               32.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.903           1.02         1000       
   Water     57.7            360          1000       
   Soil      41.2            720          1000       
   Sediment  0.163           3.24e+003    0          
     Persistence Time: 121 hr

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