4-Methyl-3-hexanone C7H14O structure

C7H14O structure
Molecular Formula C7H14O
Average mass 114.186 Da
Density 0.8±0.1 g/cm3
Boiling Point 134.5±0.0 °C at 760 mmHg
Flash Point 31.0±7.5 °C
Molar Refractivity 34.5±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 23.9±3.0 dyne/cm
Molar Volume 141.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      789 (estimated with error: 57) NIST Spectra mainlib_68031, replib_113977
    • Retention Index (Normal Alkane):

      843.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(2min) =>7C/min =>90C=>3.5C/min =>170C 17.5C/min =>230C; CAS no: 17042169; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Metabolites of lesser grain borer in grains, J. Agric. Food Chem., 52, 2004, 898-908.) NIST Spectra nist ri
    • Retention Index (Linear):

      801 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 17042169; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini J.; Desjobert J.M.; Costa J.; Bernardini A.F.; Castellini C.B.; Cioni P.L.; Flamini G.; Morelli I., Composition of essential oils of Helichrysum italicum (Roth) G. Don fil subsp. italicum from Tuscan archipelago islands, Flavour Fragr. J., 21, 2006, 805-808.) NIST Spectra nist ri
      804 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 17042169; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchini, A.; Tomi, P.; Bernardini, A.F.; Morelli, I.; Flamini, G.; Cioni, P.L.; Usai, M.; Marchetti, M., A comparative study of volatile constituents of two Helichrysum italicum (Roth) Guss. Don Fil subspecies growing in Corsica (France), Tuscany and Sardinia (Italy), Flavour Fragr. J., 18, 2003, 487-491., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 17042169; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchini, A.; Tomi, P.; Costa, J.; Bernardini, A.F., Composition of Helichrysum italicum (Roth) G. Don fil. subsp. italicum essential oils from Corsica (France), Flavour Fragr. J., 16, 2001, 30-34.) NIST Spectra nist ri
      1065 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 17042169; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini J.; Desjobert J.M.; Costa J.; Bernardini A.F.; Castellini C.B.; Cioni P.L.; Flamini G.; Morelli I., Composition of essential oils of Helichrysum italicum (Roth) G. Don fil subsp. italicum from Tuscan archipelago islands, Flavour Fragr. J., 21, 2006, 805-808.) NIST Spectra nist ri
      1079 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 17042169; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchini, A.; Tomi, P.; Bernardini, A.F.; Morelli, I.; Flamini, G.; Cioni, P.L.; Usai, M.; Marchetti, M., A comparative study of volatile constituents of two Helichrysum italicum (Roth) Guss. Don Fil subspecies growing in Corsica (France), Tuscany and Sardinia (Italy), Flavour Fragr. J., 18, 2003, 487-491., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 17042169; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchini, A.; Tomi, P.; Costa, J.; Bernardini, A.F., Composition of Helichrysum italicum (Roth) G. Don fil. subsp. italicum essential oils from Corsica (France), Flavour Fragr. J., 16, 2001, 30-34.) 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: 134.5±0.0 °C at 760 mmHg
Vapour Pressure: 8.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 31.0±7.5 °C
Index of Refraction: 1.402
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.12
ACD/KOC (pH 5.5): 219.66
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.12
ACD/KOC (pH 7.4): 219.66
Polar Surface Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 141.6±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) = 1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 127.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 10.1 (Mean VP of Antoine & Grain methods)
 BP (exp database): 134.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4057
 log Kow used: 1.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6268.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.54E-004 atm-m3/mole
 Group Method: 2.45E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.741E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.66 (KowWin est)
 Log Kaw used: -2.201 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.861
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7000
 Biowin2 (Non-Linear Model) : 0.7179
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9243 (weeks )
 Biowin4 (Primary Survey Model) : 3.6608 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5396
 Biowin6 (MITI Non-Linear Model): 0.7068
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0916
 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): 1.25E+003 Pa (9.37 mm Hg)
 Log Koa (Koawin est ): 3.861
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.4E-009 
 Octanol/air (Koa) model: 1.78E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.67E-008 
 Mackay model : 1.92E-007 
 Octanol/air (Koa) model: 1.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.3608 E-12 cm3/molecule-sec
 Half-Life = 1.453 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.437 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.39E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 22.55
 Log Koc: 1.353 

 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 = 0.575 (BCF = 3.759)
 log Kow used: 1.66 (estimated)

 Volatilization from Water:
 Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.644 hours
 Half-Life from Model Lake : 129.4 hours (5.39 days)

 Removal In Wastewater Treatment:
 Total removal: 12.24 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 10.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.72 34.9 1000 
 Water 38.5 360 1000 
 Soil 52.6 720 1000 
 Sediment 0.101 3.24e+003 0 
 Persistence Time: 236 hr




 

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