Diacetyl peroxide C4H6O4 structure

C4H6O4 structure
Molecular Formula C4H6O4
Average mass 118.088 Da
Density 1.2±0.1 g/cm3
Boiling Point 121.4±23.0 °C at 760 mmHg
Flash Point 32.2±22.7 °C
Molar Refractivity 24.1±0.3 cm3
Polarizability 9.6±0.5 10-24cm3
Surface Tension 31.6±3.0 dyne/cm
Molar Volume 101.5±3.0 cm3
  • 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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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




 

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