ChemSpider 2D Image | 5-Hydroperoxy-5-methyl-1,2-dioxolan-3-one | C4H6O5


  • Molecular FormulaC4H6O5
  • Average mass134.087 Da
  • Monoisotopic mass134.021530 Da
  • ChemSpider ID263798

More details:

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

1,2-Dioxolan-3-one, 5-hydroperoxy-5-methyl- [ACD/Index Name]
5-Hydroperoxy-5-methyl-1,2-dioxolan-3-on [German] [ACD/IUPAC Name]
5-Hydroperoxy-5-methyl-1,2-dioxolan-3-one [ACD/IUPAC Name]
5-Hydroperoxy-5-méthyl-1,2-dioxolan-3-one [French] [ACD/IUPAC Name]
20748-96-3 [RN]

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

NSC170967 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 212.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.2±6.0 kJ/mol
Flash Point: 93.9±21.7 °C
Index of Refraction: 1.474
Molar Refractivity: 25.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.11
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.08
Polar Surface Area: 65 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 90.4±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00716  (Modified Grain method)
    Subcooled liquid VP: 0.0132 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):  1e+006
       log Kow used: -1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -6.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4998
   Biowin2 (Non-Linear Model)     :   0.3501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4010
   Biowin6 (MITI Non-Linear Model):   0.3339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3023
 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):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 4.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  1.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  1.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3952 E-12 cm3/molecule-sec
      Half-Life =     2.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.28
      Log Koc:  1.636 

 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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.813E+004  hours   (1172 days)
    Half-Life from Model Lake :  3.07E+005  hours   (1.279E+004 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       0.314           58.4         1000       
   Water     47.3            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 903 hr


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