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Methyl Lignocerate C25H50O2 structure – Flashcards

Flashcard maker : Keisha White

Contents

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

Molecular Formula	C₂₅H₅₀O₂
Average mass	382.663 Da
Density	0.9±0.1 g/cm³
Boiling Point	419.5±8.0 °C at 760 mmHg
Flash Point	209.9±8.3 °C
Molar Refractivity	119.6±0.3 cm³
Polarizability	47.4±0.5 10^-24cm³
Surface Tension	31.3±3.0 dyne/cm
Molar Volume	444.7±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  60 °C TCI L0112
  
  58-60 °C Indofine
  [20-2400]
  ,
  [20-2400]
  
  58-60 °C Indofine
  [20-2400]
  ,
  [20-2400]
  ,
  [20-2400]
Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  60 °C TCI
  
  60 °C TCI L0112

Gas Chromatography

Retention Index (Kovats):

2674 (estimated with error: 47) NIST Spectra mainlib_68657, replib_155578, replib_16636

2715 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 200 C; CAS no: 2442491; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W (80-100 mesh); Data type: Kovats RI; Authors: Golovnya, R.V.; Kuzmenko, T.E., Thermodynamic evaluation of the interaction of fatty acid methyl esters with polar and non-polar stationary phases, based on their retention indices, Chromatographia, 10(9), 1977, 545-548., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 200 C; CAS no: 2442491; Active phase: SE-30; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Golovnya, R.V.; Uralets, V.P.; Kuzmenko, T.E., Characterization of fatty acid methyl esters by gas chromatography on siloxane liquid phases, J. Chromatogr., 121, 1976, 118-121.) NIST Spectra nist ri

3024 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 2442491; Active phase: CP-Wax; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri

3053 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 2442491; Active phase: DB-Wax; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri

Retention Index (Lee):

450.2 (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: 2442491; 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

450.3 (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: 2442491; 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):

2712.67 (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: 2442491; 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

2714 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 210 C; CAS no: 2442491; Active phase: LM-1; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Filho, N.R.A.; Lancas, F.M., Identification of FAMEs using ECL values and a three-dimensional Kovats retention index system, J. High Resol. Chromatogr., 18(3), 1995, 167-170.) NIST Spectra nist ri

2692 (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: 2442491; 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

2708.6 (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: 2442491; 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

2716 (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: 2442491; 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

2687 (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: 2442491; 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

2725.4 (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: 5 K/min; Start T: 50 C; End T: 325 C; End time: 15 min; Start time: 1 min; CAS no: 2442491; 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

2725 (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: 40 C; End T: 290 C; CAS no: 2442491; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Camara, C.A.G.; Shepherd, S.L.K.; Joaquim, D.R.G., Analise quimnica da cultura de tecidos do hibrido Clusia paralicola X Clusia weddelliana, Revista Brasileira de Farmacognosia, 12, 2002, 26-28.) NIST Spectra nist ri

Retention Index (Linear):

2732 (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: 2442491; 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

2712 (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: 2442491; 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

2713 (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: 2442491; 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

2710 (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: 2442491; 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

2715 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 140 C; End T: 280 C; CAS no: 2442491; Active phase: SE-30; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Mayr, M.; Lorbeer, E.; Kratzl, K., Gas chromatographic separation of diterpene acids on glass capillary columns of different polarity, J. Amer. Oil Chem. Soc., 59(1), 1982, 52-57.) NIST Spectra nist ri

2731.3 (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: 2442491; 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:	419.5±8.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	67.3±3.0 kJ/mol
Flash Point:	209.9±8.3 °C
Index of Refraction:	1.451
Molar Refractivity:	119.6±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	23
#Rule of 5 Violations:	1

ACD/LogP:	11.87
ACD/LogD (pH 5.5):	10.71
ACD/BCF (pH 5.5):	1000000.00
ACD/KOC (pH 5.5):	10000000.00
ACD/LogD (pH 7.4):	10.71
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	10000000.00
Polar Surface Area:	26 Å²
Polarizability:	47.4±0.5 10^-24cm³
Surface Tension:	31.3±3.0 dyne/cm
Molar Volume:	444.7±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) = 11.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 418.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.25E-007 (Modified Grain method)
 Subcooled liquid VP: 2.92E-006 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): 1.116e-006
 log Kow used: 11.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8.9296e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.93E-002 atm-m3/mole
 Group Method: 2.34E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.015E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 11.18 (KowWin est)
 Log Kaw used: 0.562 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.618
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8480
 Biowin2 (Non-Linear Model) : 0.9706
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7921 (weeks )
 Biowin4 (Primary Survey Model) : 3.7937 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0054
 Biowin6 (MITI Non-Linear Model): 0.9681
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1028
 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): 0.000389 Pa (2.92E-006 mm Hg)
 Log Koa (Koawin est ): 10.618
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00771 
 Octanol/air (Koa) model: 0.0102 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.218 
 Mackay model : 0.381 
 Octanol/air (Koa) model: 0.449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.1508 E-12 cm3/molecule-sec
 Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.257 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.458E+006
 Log Koc: 6.391 

 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: 11.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.234 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.001 hours
 Half-Life from Model Lake : 185.9 hours (7.744 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 0.266 8.51 1000 
 Water 3.68 360 1000 
 Soil 29.1 720 1000 
 Sediment 67 3.24e+003 0 
 Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site

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Methyl Lignocerate C25H50O2 structure – Flashcards

Experimental Melting Point:

Predicted Melting Point:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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