ChemSpider 2D Image | dioxolene | C3H4O2

dioxolene

  • Molecular FormulaC3H4O2
  • Average mass72.063 Da
  • Monoisotopic mass72.021126 Da
  • ChemSpider ID10637298

More details:

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

3H-1,2-Dioxol [German] [ACD/IUPAC Name]
3H-1,2-Dioxole [ACD/Index Name] [ACD/IUPAC Name]
3H-1,2-Dioxole [French] [ACD/Index Name] [ACD/IUPAC Name]
dioxolene
1,2-dioxolene
3-dioxolane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 23.3±23.0 °C at 760 mmHg
Vapour Pressure: 808.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.8±3.0 kJ/mol
Flash Point: 9.6±29.4 °C
Index of Refraction: 1.433
Molar Refractivity: 16.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.70
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 42.70
Polar Surface Area: 18 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 64.1±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  99  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.351e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11140 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.993E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -0.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7132
   Biowin2 (Non-Linear Model)     :   0.8793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0399  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5299
   Biowin6 (MITI Non-Linear Model):   0.6767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5690
 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):  1.28E+004 Pa (96 mm Hg)
  Log Koa (Koawin est  ): 1.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-010 
       Octanol/air (Koa) model:  6.17E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.47E-009 
       Mackay model           :  1.87E-008 
       Octanol/air (Koa) model:  4.93E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9978 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.252 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.36E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00756 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      0.932  hours   (55.92 min)
    Half-Life from Model Lake :      81.35  hours   (3.389 days)

 Removal In Wastewater Treatment:
    Total removal:              74.93  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.65  percent
    Total to Air:               74.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.87            3.8          1000       
   Water     87.5            360          1000       
   Soil      6.45            720          1000       
   Sediment  0.172           3.24e+003    0          
     Persistence Time: 71.8 hr

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