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Methyl hexacosanoate C27H54O2 structure – Flashcards

Flashcard maker : Michael Seabolt

Contents

Experimental Melting Point:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₂₇H₅₄O₂
Average mass	410.716 Da
Density	0.9±0.1 g/cm³
Boiling Point	439.5±8.0 °C at 760 mmHg
Flash Point	220.9±8.3 °C
Molar Refractivity	128.9±0.3 cm³
Polarizability	51.1±0.5 10^-24cm³
Surface Tension	31.4±3.0 dyne/cm
Molar Volume	477.7±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  63-66 °C Indofine
  [20-2600]
  ,
  [20-2600]
  
  63.8 °C Jean-Claude Bradley Open Melting Point Dataset 17817
  
  63-66 °C Indofine
  [20-2600]
  ,
  [20-2600]
  ,
  [20-2600]

Gas Chromatography

Retention Index (Kovats):

2872 (estimated with error: 47) NIST Spectra mainlib_333148, replib_27745, replib_17152

Retention Index (Lee):

477.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 5802824; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri

477.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 5802824; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2915.05 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.252 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 240 C; End T: 340 C; CAS no: 5802824; Active phase: DB-1MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stransky, K.; Zarevucka, M.; Valterova, I.; Wimmer, Z., Gas chromatographic retention data of wax esters, J. Chromatogr. A, 1128, 2006, 208-219.) NIST Spectra nist ri

2903 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 30 0C (4 min) ^ 6 K/min -> 200 0C ^ 15 K/min -> 250 0C (20 min); CAS no: 5802824; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rowland, C.Y.; Blackman, A.J.; D’Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 43, 1995, 753-763.) NIST Spectra nist ri

2908.6 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (0.5 min) ^ 20 0C/min -; 150 0C ^ 2 0C/min -; 270 0C; CAS no: 5802824; Active phase: SP-2100; Carrier gas: H2; Data type: Normal alkane RI; Authors: Gillan, F.T., Analysis of Complex Fatty Acid Methyl Ester Mixtures on Non-polar Capillary GC Columns, J. Chromatogr. Sci., 21, 1983, 293-297.) NIST Spectra nist ri

2919 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 12 ft; Column type: Packed; Heat rate: 2 K/min; Start T: 145 C; CAS no: 5802824; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Horning, M.G.; Casparrini, G.; Horning, E.C., The use of gas phase analytical methods for the analysis of phospholipids, J. Chromatogr. Sci., 7, 1969, 267-275.) NIST Spectra nist ri

2917.8 (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: 50 C; End T: 325 C; End time: 15 min; Start time: 1 min; CAS no: 5802824; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jimenez, J.J.; Bernal, J.L.; Aumente, S.; Toribio, L.; Bernal, J., Jr., Quality assurance of commercial beeswax. II. Gas chromatography-electron impact ionization mass spectormetry of alcohols and acids, J. Chromatogr. A, 1007, 2003, 101-116.) NIST Spectra nist ri

Retention Index (Linear):

2934 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; Start time: 3 min; CAS no: 5802824; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Heinrich, G.; Pfeifhofer, H.W.; Stabentheiner, E.; Sawidis, T., Glandular hairs of Sigesbeckia jorullensis Kunth (Asteraceae): morphology, histochemistry and composition of essential oil, Ann. Bot. Rome, 89, 2002, 459-469.) NIST Spectra nist ri

2914 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 5802824; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri

2913 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 5802824; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri

2904 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 5802824; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 36, 1988, 453-460.) NIST Spectra nist ri

2941.6 (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: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 5802824; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 82, 2006, 218-228.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	439.5±8.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	69.6±3.0 kJ/mol
Flash Point:	220.9±8.3 °C
Index of Refraction:	1.452
Molar Refractivity:	128.9±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	25
#Rule of 5 Violations:	1

ACD/LogP:	12.93
ACD/LogD (pH 5.5):	11.48
ACD/BCF (pH 5.5):	1000000.00
ACD/KOC (pH 5.5):	10000000.00
ACD/LogD (pH 7.4):	11.48
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	10000000.00
Polar Surface Area:	26 Å²
Polarizability:	51.1±0.5 10^-24cm³
Surface Tension:	31.4±3.0 dyne/cm
Molar Volume:	477.7±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) = 12.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 441.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 153.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.4E-007 (Modified Grain method)
 MP (exp database): 63.8 deg C
 Subcooled liquid VP: 7.84E-007 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): 1.084e-007
 log Kow used: 12.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.1073e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-001 atm-m3/mole
 Group Method: 4.66E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.695E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 12.16 (KowWin est)
 Log Kaw used: 0.807 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.353
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8346
 Biowin2 (Non-Linear Model) : 0.9569
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7301 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7532 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0208
 Biowin6 (MITI Non-Linear Model): 0.9696
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1548
 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): 0.000105 Pa (7.84E-007 mm Hg)
 Log Koa (Koawin est ): 11.353
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0287 
 Octanol/air (Koa) model: 0.0553 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.509 
 Mackay model : 0.697 
 Octanol/air (Koa) model: 0.816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.9769 E-12 cm3/molecule-sec
 Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.892 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.362E+006
 Log Koc: 6.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec
 Kb Half-Life at pH 8: 266.000 days 
 Kb Half-Life at pH 7: 7.283 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 12.16 (estimated)

 Volatilization from Water:
 Henry LC: 0.466 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.071 hours
 Half-Life from Model Lake : 192.5 hours (8.022 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.103 7.78 1000 
 Water 1.89 900 1000 
 Soil 28.5 1.8e+003 1000 
 Sediment 69.5 8.1e+003 0 
 Persistence Time: 3.13e+003 hr

Click to predict properties on the Chemicalize site

Methyl hexacosanoate C27H54O2 structure – Flashcards

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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