4-Methyl-2-heptanone C8H16O structure

C8H16O structure
Molecular Formula C8H16O
Average mass 128.212 Da
Density 0.8±0.1 g/cm3
Boiling Point 159.9±8.0 °C at 760 mmHg
Flash Point 44.6±7.5 °C
Molar Refractivity 39.1±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 24.8±3.0 dyne/cm
Molar Volume 158.1±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      888 (estimated with error: 57) NIST Spectra mainlib_114356, replib_35099
    • Retention Index (Normal Alkane):

      943 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C ^ 10 0C/min -> 200 0C (20 min) ^ 5 0C/min -> 230 0C (50 min); CAS no: 6137060; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Timon, M.L.; Ventanas, J.; Martin, L.; Tejeda, J.F.; Garcia, C., Volatile compounds in supercritical carbon dioxide extracts of Iberian ham, J. Agric. Food Chem., 46(12), 1998, 5143-5150.) NIST Spectra nist ri
      1206 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 6137060; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Canuti, V.; Conversano, M.; Li Calzi, M.; Heymann, H.; Matthews, M.A.; Ebeler, S.E., Headspace solid-phase microextraction – gas chromatography – mass spectrometry for profiling free volatile compounds in Cabernet Sauvignon grapes and vines, J. Chromatogr. A., 1216, 2009, 3012-3022.) NIST Spectra nist ri
      1213 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (4 min) ^ 2.5 0C/min -> 80 0C ^ 5 0C/min -> 110 0C ^ 10 0C/min -> 220 0C (5 min); CAS no: 6137060; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Canuti, V.; Conversano, M.; Li Calzi, M.; Heymann, H.; Matthews, M.A.; Ebeler, S.E., Headspace solid-phase microextraction – gas chromatography – mass spectrometry for profiling free volatile compounds in Cabernet Sauvignon grapes and vines, J. Chromatogr. A., 1216, 2009, 3012-3022.) NIST Spectra nist ri
    • Retention Index (Linear):

      936.4 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 6137060; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri
      1206 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 6137060; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K., Changes in composition of volatile compounds in high pressure treated peach, J. Agric. Food Chem., 42(3), 1994, 785-790.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 159.9±8.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 44.6±7.5 °C
Index of Refraction: 1.409
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.98
ACD/KOC (pH 5.5): 377.75
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.98
ACD/KOC (pH 7.4): 377.75
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 158.1±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) = 2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 150.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): -42.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.03 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1371
 log Kow used: 2.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2043.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.04E-004 atm-m3/mole
 Group Method: 2.68E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.190E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.15 (KowWin est)
 Log Kaw used: -2.079 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.229
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6933
 Biowin2 (Non-Linear Model) : 0.6759
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8933 (weeks )
 Biowin4 (Primary Survey Model) : 3.6405 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5472
 Biowin6 (MITI Non-Linear Model): 0.7119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1176
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 616 Pa (4.62 mm Hg)
 Log Koa (Koawin est ): 4.229
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.87E-009 
 Octanol/air (Koa) model: 4.16E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.76E-007 
 Mackay model : 3.9E-007 
 Octanol/air (Koa) model: 3.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.1662 E-12 cm3/molecule-sec
 Half-Life = 0.812 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.749 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.83E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.89
 Log Koc: 1.590 

 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 = 0.953 (BCF = 8.978)
 log Kow used: 2.15 (estimated)

 Volatilization from Water:
 Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.629 hours
 Half-Life from Model Lake : 134.5 hours (5.606 days)

 Removal In Wastewater Treatment:
 Total removal: 13.31 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.12 percent
 Total to Air: 11.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.37 19.5 1000 
 Water 30.1 360 1000 
 Soil 65.4 720 1000 
 Sediment 0.127 3.24e+003 0 
 Persistence Time: 286 hr




 

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