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Thujene C10H16 structure – Flashcards

Flashcard maker : Livia Baldwin

Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₁₆
Average mass	136.234 Da
Density	0.9±0.1 g/cm³
Boiling Point	151.4±7.0 °C at 760 mmHg
Flash Point	28.2±10.3 °C
Molar Refractivity	43.8±0.3 cm³
Polarizability	17.4±0.5 10^-24cm³
Surface Tension	31.3±3.0 dyne/cm
Molar Volume	147.6±3.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

873 (estimated with error: 39) NIST Spectra mainlib_20969, replib_3314

Retention Index (Normal Alkane):

978 (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: 60 C; End T: 250 C; Start time: 30 min; CAS no: 28634891; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H., The essential oils composition in two species of the genus Eriocycla Lindl. (Apiaceae) from Iran, 2008.) NIST Spectra nist ri

966 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 28634891; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Capetanos, C.; Saroglou, V.; Marin, P.D.; Simic, A.; Skaltsa, H.D., Essential oil snalysis of two endemic Eringium species from Serbia, J. Serb. Chem. Soc., 72(10), 2007, 961-965.) NIST Spectra nist ri

920 (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: 30 K/min; Start T: 60 C; End T: 210 C; Start time: 3 min; CAS no: 28634891; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ghasemi, E.; Yamini, Y.; Bahramifar, N.; Sefidkon, F., Comparative analysis of the oil and supercritical CO2 extract of Artemisia sieberi, J. Food Eng., 79, 2007, 306-311.) NIST Spectra nist ri

1133 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 28634891; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Rustaiyan, A., Constituents of the essential oil of Tanacetum (syn. Chrysanthemum) fruticulosum Ledeb. from Iran, Flavour Fragr. J., 14, 1999, 112-120.) NIST Spectra nist ri

1107 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(5min)=>4C/min=> 150C => 8C/min =>240C(12min); CAS no: 28634891; Active phase: NB-351; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kerrola, K.; Kallio, H., Volatile compounds and odor characteristics of carbon dioxide extract of coriander (Coriandrum sativum L.) fruits, J. Agric. Food Chem., 41, 1993, 785-790.) NIST Spectra nist ri

Retention Index (Linear):

968 (Program type: Ramp; Column cl… (show more) ass: 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: 250 C; End time: 15 min; Start time: 3 min; CAS no: 28634891; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Radulovic, N.; Lazarevic, J.; Ristic, N.; Palic, R., Chemotaxonomic significance of the volatiles in the genus Stachys (Lamiaceae): Essential oil composition of four Balkan Stachys species, Biochem. Syst. Ecol., 35, 2007, 196-208., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 28634891; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri

1117 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 10 min; Start time: 4 min; CAS no: 28634891; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Jerkovic, I.; Mastelic, J.; Milos, M.; Juteau, F.; Masotti, V.; Viano, J., Chemical variability of Artemisia vulgaris L. essential oils originated from the Mediterranean area of France and Croatia, Flavour Fragr. J., 18, 2003, 436-440.) 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:	151.4±7.0 °C at 760 mmHg
Vapour Pressure:	4.7±0.1 mmHg at 25°C
Enthalpy of Vaporization:	37.2±0.8 kJ/mol
Flash Point:	28.2±10.3 °C
Index of Refraction:	1.505
Molar Refractivity:	43.8±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	4.03
ACD/LogD (pH 5.5):	4.11
ACD/BCF (pH 5.5):	779.00
ACD/KOC (pH 5.5):	4086.63
ACD/LogD (pH 7.4):	4.11
ACD/BCF (pH 7.4):	779.00
ACD/KOC (pH 7.4):	4086.63
Polar Surface Area:	0 Å²
Polarizability:	17.4±0.5 10^-24cm³
Surface Tension:	31.3±3.0 dyne/cm
Molar Volume:	147.6±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) = 4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 143.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -29.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.74 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.756
 log Kow used: 4.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.2096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.07E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.217E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.48 (KowWin est)
 Log Kaw used: 0.569 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.911
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4988
 Biowin2 (Non-Linear Model) : 0.3432
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4977 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3820
 Biowin6 (MITI Non-Linear Model): 0.2660
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0909
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.8762
 BioHC Half-Life (days) : 75.2013

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 828 Pa (6.21 mm Hg)
 Log Koa (Koawin est ): 3.911
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.62E-009 
 Octanol/air (Koa) model: 2E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.31E-007 
 Mackay model : 2.9E-007 
 Octanol/air (Koa) model: 1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 60.8897 E-12 cm3/molecule-sec
 Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.108 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 2.1E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1273
 Log Koc: 3.105 

 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 = 2.750 (BCF = 562.8)
 log Kow used: 4.48 (estimated)

 Volatilization from Water:
 Henry LC: 0.0907 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.199 hours
 Half-Life from Model Lake : 110.9 hours (4.623 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.96 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 33.68 percent
 Total to Air: 64.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.12 3.59 1000 
 Water 22.7 900 1000 
 Soil 59.9 1.8e+003 1000 
 Sediment 16.3 8.1e+003 0 
 Persistence Time: 342 hr

Click to predict properties on the Chemicalize site

Thujene C10H16 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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