ChemSpider 2D Image | Diacetyl peroxide | C4H6O4

Diacetyl peroxide

  • Molecular FormulaC4H6O4
  • Average mass118.088 Da
  • Monoisotopic mass118.026611 Da
  • ChemSpider ID7749

More details:

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

110-22-5 [RN]
203-748-8 [EINECS]
Acetyl peroxide
Diacetyl peroxide [Wiki]
Dimethylperoxyanhydrid [German] [ACD/IUPAC Name]
Dimethylperoxyanhydride [ACD/IUPAC Name]
Diméthylperoxyanhydride [French] [ACD/IUPAC Name]
Peroxide, diacetyl
4-02-00-00392 (Beilstein Handbook Reference) [Beilstein]

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

BRN 1753975 [DBID]
NSC 669 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a pungent odour. Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Explosive. May explode if heated, or in contactwith combustible materials. The pure material should not be handledby untrained persons. Unstable as the pure material. Incompatible with organic materia ls. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Do not use unless a full risk assessment has beenprepared. Wear safety glasses and face mask and, if using the materialin the pure or concentrated solution form, full explosionprotection. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.2±0.1 g/cm3
Boiling Point: 121.4±23.0 °C at 760 mmHg
Vapour Pressure: 14.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 32.2±22.7 °C
Index of Refraction: 1.391
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 38.01
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 38.01
Polar Surface Area: 53 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 101.5±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -120.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  35.4  (Modified Grain method)
    MP  (exp database):  30 deg C
    Subcooled liquid VP: 39.3 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):  3.649e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7669e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -2.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9382  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3616
   Biowin6 (MITI Non-Linear Model):   0.3006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  5.24E+003 Pa (39.3 mm Hg)
  Log Koa (Koawin est  ): 2.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-010 
       Octanol/air (Koa) model:  2.2E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-008 
       Mackay model           :  4.58E-008 
       Octanol/air (Koa) model:  1.76E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0843 E-12 cm3/molecule-sec
      Half-Life =   126.850 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.32E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417
      Log Koc:  0.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.739E+005  L/mol-sec
  Kb Half-Life at pH 8:       3.986  seconds
  Kb Half-Life at pH 7:      39.863  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.155  hours
    Half-Life from Model Lake :      180.1  hours   (7.503 days)

 Removal In Wastewater Treatment:
    Total removal:               6.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                4.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.2            3.04e+003    1000       
   Water     42.3            360          1000       
   Soil      39.4            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 287 hr


Click to predict properties on the Chemicalize site

Feedback Form