ChemSpider 2D Image | (1R,4S)-2,3-Dioxabicyclo[2.2.1]heptane | C5H8O2

(1R,4S)-2,3-Dioxabicyclo[2.2.1]heptane

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID7827579
  • 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[2.2.1]heptan [German] [ACD/IUPAC Name]
(1R,4S)-2,3-Dioxabicyclo[2.2.1]heptane [ACD/IUPAC Name]
(1R,4S)-2,3-Dioxabicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
2,3-Dioxabicyclo[2.2.1]heptane, (1R,4S)- [ACD/Index Name]
PGG
prostaglandins G
prostaglandins H

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

CHEBI:26343 [DBID]
CHEBI:26344 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 87.2±7.0 °C at 760 mmHg
Vapour Pressure: 72.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.4±3.0 kJ/mol
Flash Point: 43.5±25.0 °C
Index of Refraction: 1.469
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 70.36
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 70.36
Polar Surface Area: 18 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 87.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6327
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1585.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.039E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -1.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.8302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4984
   Biowin6 (MITI Non-Linear Model):   0.5215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5549
 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):  2.43E+003 Pa (18.2 mm Hg)
  Log Koa (Koawin est  ): 2.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-009 
       Octanol/air (Koa) model:  1.83E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-008 
       Mackay model           :  9.89E-008 
       Octanol/air (Koa) model:  1.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7919 E-12 cm3/molecule-sec
      Half-Life =     2.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.9
      Log Koc:  2.458 

 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 = 0.442 (BCF = 2.766)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000993 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.611  hours
    Half-Life from Model Lake :      101.5  hours   (4.228 days)

 Removal In Wastewater Treatment:
    Total removal:              30.68  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.42  percent
    Total to Air:               29.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.5            53.6         1000       
   Water     49.2            360          1000       
   Soil      28.2            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 146 hr




                    

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