3-Methylhexanal C7H14O structure – Flashcards

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C7H14O structure
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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:

      143 °C (Oil) FooDB FDB009840
  • Gas Chromatography
    • Retention Index (Kovats):

      841 (estimated with error: 45) NIST Spectra mainlib_1755, replib_50813
    • Retention Index (Normal Alkane):

      909.8 (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: 19269284; Active phase: DB-5; Data type: Normal alkane RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 1. Qualitative and quantitative differences in uncured and cured pork, J. Agric. Food Chem., 39(2), 1991, 344-350.) NIST Spectra nist ri
      1116 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(3min) => 5C/min =>110C =>10C/min => 240C (10min); CAS no: 19269284; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kourkoutas, Y.; Bosnea, L.; Taboukos, S.; Baras, C.; Lambrou, D.; Kanellaki, M., Probiotic Cheese Production Using Lactobacillus casei Cells Immobilized on Fruit Pieces, J. Dairy Sci., 89, 2006, 1439-1451.) 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): 5.54 (Mean VP of Antoine & Grain methods)
 BP (exp database): 143 deg C

 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: 4.06E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.175E-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) : 0.9778
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9691 (weeks )
 Biowin4 (Primary Survey Model) : 3.8796 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8822
 Biowin6 (MITI Non-Linear Model): 0.9608
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7116
 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): 677 Pa (5.08 mm Hg)
 Log Koa (Koawin est ): 4.161
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.43E-009 
 Octanol/air (Koa) model: 3.56E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.6E-007 
 Mackay model : 3.54E-007 
 Octanol/air (Koa) model: 2.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.8242 E-12 cm3/molecule-sec
 Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.795 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.57E-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: 0.000406 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.631 hours
 Half-Life from Model Lake : 118.3 hours (4.93 days)

 Removal In Wastewater Treatment:
 Total removal: 17.56 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.13 percent
 Total to Air: 15.34 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.34 7.59 1000 
 Water 31.2 360 1000 
 Soil 66.4 720 1000 
 Sediment 0.144 3.24e+003 0 
 Persistence Time: 255 hr




 

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