2-Methylhexanal C7H14O structure

Flashcard maker : Elizabeth Hill

Molecular Formula C7H14O
Average mass 114.186 Da
Density 0.8±0.1 g/cm3
Boiling Point 141.2±8.0 °C at 760 mmHg
Flash Point 32.6±5.4 °C
Molar Refractivity 34.6±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 25.0±3.0 dyne/cm
Molar Volume 141.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      60 °C / 132 mmHg (116.2556 °C / 760 mmHg)
      FooDB FDB019903
  • Gas Chromatography
    • Retention Index (Kovats):

      841 (estimated with error: 45) NIST Spectra mainlib_46329
      887 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 925542; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 3. A novel method for trapping volatile components from uncured and cured pork, J. Agric. Food Chem., 41(6), 1993, 933-938., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 925542; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 41(6), 1993, 939-945.) NIST Spectra nist ri
    • Retention Index (Linear):

      887 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5C(8min) =>3C/min =>20C =>10C/min =>150C(10min); CAS no: 925542; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bonaiti, C.; Irlinger, F.; Spinnler, H.E.; Engel, E., An iterative sensory procedure to select odor-active associations in complex consortia of microorganisms: application to the construction of a cheese model, J. Dairy Sci., 88, 2005, 1671-1684.) 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: 141.2±8.0 °C at 760 mmHg
Vapour Pressure: 5.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 32.6±5.4 °C
Index of Refraction: 1.403
Molar Refractivity: 34.6±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): 2.20
ACD/BCF (pH 5.5): 27.91
ACD/KOC (pH 5.5): 377.10
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.91
ACD/KOC (pH 7.4): 377.10
Polar Surface Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 141.8±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) = 2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 141.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.02 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1348
 log Kow used: 2.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4275.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.80E-004 atm-m3/mole
 Group Method: 5.23E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.710E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.22 (KowWin est)
 Log Kaw used: -1.941 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.161
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0862
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2675 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1487 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8822
 Biowin6 (MITI Non-Linear Model): 0.9608
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3939
 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): 739 Pa (5.54 mm Hg)
 Log Koa (Koawin est ): 4.161
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.06E-009 
 Octanol/air (Koa) model: 3.56E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.47E-007 
 Mackay model : 3.25E-007 
 Octanol/air (Koa) model: 2.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.2895 E-12 cm3/molecule-sec
 Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.237 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.36E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 28.08
 Log Koc: 1.448 

 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 = 1.006 (BCF = 10.15)
 log Kow used: 2.22 (estimated)

 Volatilization from Water:
 Henry LC: 0.000523 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.287 hours
 Half-Life from Model Lake : 114.5 hours (4.773 days)

 Removal In Wastewater Treatment:
 Total removal: 20.70 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 2.07 percent
 Total to Air: 18.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.42 8.47 1000 
 Water 32.4 208 1000 
 Soil 64 416 1000 
 Sediment 0.132 1.87e+003 0 
 Persistence Time: 178 hr




 

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