ChemSpider 2D Image | Acetone peroxide | C9H18O6

Acetone peroxide

  • Molecular FormulaC9H18O6
  • Average mass222.236 Da
  • Monoisotopic mass222.110336 Da
  • ChemSpider ID3582942

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Acetone peroxide [Wiki]
Triacetone triperoxide [Wiki]
1,2,4,5,7,8-Hexoxonane, 3,3,6,6,9,9-hexamethyl- [ACD/Index Name]
17088-37-8 [RN]
3,3,6,6,9,9-Hexamethyl-1,2,4,5,7,8-hexoxonan [German] [ACD/IUPAC Name]
3,3,6,6,9,9-Hexamethyl-1,2,4,5,7,8-hexoxonane [ACD/IUPAC Name]
3,3,6,6,9,9-Hexaméthyl-1,2,4,5,7,8-hexoxonane [French] [ACD/IUPAC Name]
Acetone peroxide trimer
Acetonperoxid [German]
Perossido di acetone [Italian]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

62T938ZGDD [DBID]
UNII:62T938ZGDD [DBID]
UNII-62T938ZGDD [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1417 (estimated with error: 68) NIST Spectra mainlib_318739, replib_332724
    • Retention Index (Normal Alkane):

      1094 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 185 C; End time: 15 min; CAS no: 17088378; Active phase: ZB-1; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 1216, 2009, 6417-6423.) NIST Spectra nist ri
      1115 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 17088378; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1105.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri
      1111.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 300 C; CAS no: 17088378; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri
      1115.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri
      1120.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri
      1122.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri
      1125.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri
      1128.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 184.9±30.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 51.5±24.4 °C
Index of Refraction: 1.382
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.73
ACD/KOC (pH 5.5): 355.80
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.73
ACD/KOC (pH 7.4): 355.80
Polar Surface Area: 55 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 221.2±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00944  (Modified Grain method)
    Subcooled liquid VP: 0.0221 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):  3.725
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.411E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -3.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0900
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0717  (months      )
   Biowin4 (Primary Survey Model) :   3.0668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2563
   Biowin6 (MITI Non-Linear Model):   0.0707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6440
 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):  2.95 Pa (0.0221 mm Hg)
  Log Koa (Koawin est  ): 8.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  7.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-005 
       Mackay model           :  8.14E-005 
       Octanol/air (Koa) model:  0.00584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.394E+004
      Log Koc:  4.144 

 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 = 2.865 (BCF = 732.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      251.6  hours   (10.48 days)
    Half-Life from Model Lake :       2870  hours   (119.6 days)

 Removal In Wastewater Treatment:
    Total removal:              62.69  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.05  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            256          1000       
   Water     10.9            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 1.98e+003 hr




                    

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