ChemSpider 2D Image | Acetone peroxide | C3H8O4

Acetone peroxide

  • Molecular FormulaC3H8O4
  • Average mass108.093 Da
  • Monoisotopic mass108.042259 Da
  • ChemSpider ID13222580

More details:

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

1336-17-0 [RN]
2,2-Propandiyldihydroperoxid [German] [ACD/IUPAC Name]
2,2-Propanediyl dihydroperoxide [ACD/IUPAC Name]
2614-76-8 [RN]
3O959710YK
Acetone peroxide [Wiki]
Dihydroperoxyde de 2,2-propanediyle [French] [ACD/IUPAC Name]
Hydroperoxide, 1-methylethylidene [ACD/Index Name]
(1-Methylethylidene)bis[hydroperoxide], 9CI
(1-methylethylidene)bis-Hydroperoxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 265.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.4±6.0 kJ/mol
Flash Point: 114.2±22.6 °C
Index of Refraction: 1.437
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.64
ACD/KOC (pH 5.5): 69.76
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 69.75
Polar Surface Area: 59 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 85.8±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29  (Modified Grain method)
    Subcooled liquid VP: 1.37 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):  1.354e+005
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3880.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -7.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5122
   Biowin2 (Non-Linear Model)     :   0.4380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4590
   Biowin6 (MITI Non-Linear Model):   0.4608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  183 Pa (1.37 mm Hg)
  Log Koa (Koawin est  ): 7.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  4.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-007 
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  0.000344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3346 E-12 cm3/molecule-sec
      Half-Life =     1.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192
      Log Koc:  2.283 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.484E+005  hours   (2.285E+004 days)
    Half-Life from Model Lake : 5.982E+006  hours   (2.493E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0154          30.8         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 974 hr

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