Home Page Flashcards 1-Docosene C22H44 structure - Flashcards

1-Docosene C22H44 structure – Flashcards

Flashcard maker : Lisa Currey

Contents

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

Molecular Formula	C₂₂H₄₄
Average mass	308.585 Da
Density	0.8±0.1 g/cm³
Boiling Point	364.6±5.0 °C at 760 mmHg
Flash Point	196.3±9.5 °C
Molar Refractivity	103.7±0.3 cm³
Polarizability	41.1±0.5 10^-24cm³
Surface Tension	28.9±3.0 dyne/cm
Molar Volume	386.8±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  38 °C Jean-Claude Bradley Open Melting Point Dataset 23776
  
  36-39 °C SynQuest 1300-1-42
- Experimental Flash Point:
  
  38 °C TCI D1013
Miscellaneous
- Safety:
  
  R20/22 SynQuest 1300-1-42
  
  S22,S23,S24/25,S26,S36/37/39,S45 SynQuest 1300-1-42
  
  TBC SynQuest 1300-1-42

Gas Chromatography

Retention Index (Kovats):

2198 (estimated with error: 39) NIST Spectra mainlib_233030, replib_113878, replib_162839

2190 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 1599673; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P.; Morris, J.A.; Pandey, R.N.; Schwarzbach, A.E., Cryptic speciation between Juniperus deltoides and Juniperus oxycedrus (Cupressaceae) in the Mediterranean, Biochem. Syst. Ecol., 33, 2005, 771-787.) NIST Spectra nist ri

2194 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 1599673; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tellez, M.R.; Estell, R.E.; Fredrickson, E.L.; Havstad, K.M., Essential oil of Dyssodia acerosa DC., J. Agric. Food Chem., 45, 1997, 3276-3278.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2192 (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: 60 C; End T: 260 C; Start time: 4 min; CAS no: 1599673; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Saeedi, M.; Akbarsadeh, M.; Moshiri, K., The essential oil composition of Onosma microcarpum DC., Flavour Fragr. J., 21, 2006, 314-316., 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: 280 C; End time: 1 min; Start time: 1 min; CAS no: 1599673; Active phase: HP-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Saidana, D.; Mahjoub, M.A.; Boussaada, O.; Chriaa, J.; Cheraif, I.; Daami, M.; Mighri, Z.; Helal, A.N., Chemical composition and antimicrobial activity of volatile compounds of Tamarix boveana (Tamaricaceae), Microbiol. Res., 163, 2008, 445-455., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 300 C; CAS no: 1599673; Active phase: Petrocol DH; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sojak, L.; Kubinec, R.; Jurdakova, H.; Hajekova, E.; Bajus, M., GC-MS of polyethylene and polypropylene thermal cracking produxts, Petroleum & Coal, 48(1), 2006, 1-14.) NIST Spectra nist ri

2195 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 3 min; CAS no: 1599673; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tohar, N.; Mohd, M.A.; Jantan, I.; Awang, K., A comparative study of the essential oils of the genus Plumeria Linn. from Malaysia, Flavour Fragr. J., 21, 2006, 859-863.) NIST Spectra nist ri

2188 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 300 C; CAS no: 1599673; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.13 um; Data type: Normal alkane RI; Authors: Yruela, I.; Barbe, A.; Grimalt, J.O., Determination of Double Bond Position and Geometry in Linear and High Branched Hydrocarbons and Fatty Acids from Gas Chromatography-Mass Spectrometry of Epoxides and Diols Generated by Stereospecific Resin Hydration, J. Chromatogr. Sci., 28, 1990, 421-427., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; CAS no: 1599673; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Ramaroson-Raonizafinimanana, B.; Gaydou, E.M.; Bombarda, I., Hydrocarbons from three vanilla bean species: V. fragrans, V. madagascariensis, and V. tahitensis, J. Agric. Food Chem., 45, 1997, 2542-2545.) NIST Spectra nist ri

2191 (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: 60 C; End T: 220 C; Start time: 4 min; CAS no: 1599673; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Saeedi, M., The essential oil composition of Phlomis bruguieri Desf. from Iran, Flavour Fragr. J., 20, 2005, 344-346., 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: 240 C; Start time: 3 min; CAS no: 1599673; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri

2200 (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: 240 C; Start time: 3 min; CAS no: 1599673; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri

2189 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 1599673; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

2194 (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: 70 C; End T: 290 C; End time: 10 min; CAS no: 1599673; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Radulovic, N.S.; Blagojevic, P.D.; Palic, R.M.; Zlatkovic, B.K.; Stevanovic, B.M., Volatiles from vegetative organs of the paleoendemic resurrection plants Ramonda serbica Panc. and Ramonda nathaliae Panc. at Petrov, J. Serb. Chem. Soc., 74(1), 2009, 35-44., 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: 40 C; End T: 300 C; End time: 5 min; CAS no: 1599673; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Utsunomia, H.; Kawata, J.; Chanoki, W.; Shirakawa, N.; Miyazawa, M., Components of Essential Oil from Woods of Prunus mume Sieb. at Zucc., J. Oleo Sci., 54(11), 2005, 609-612.) NIST Spectra nist ri

2190.6 (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: 3 K/min; Start T: 60 C; End T: 285 C; CAS no: 1599673; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guedes, A.P.; Amorim, L.R.; Vicente, A.M.S.; Ramos, G.; Fernandes-Ferreira, M., Essential oils from plants and in vitro shoots of Hypericum androsaemum L., J. Agric. Food Chem., 51, 2003, 1399-1404., 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: 80 C; End T: 280 C; CAS no: 1599673; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, J.; Xu, H.; Shi, J.; Li, C.; Bao, C., Studies of the major degradation products of a higher alkyl polyacrylate using pyrolysis gas chromatography-mass spectrometry, Anal. Chim. Acta., 402, 1999, 311-318.) NIST Spectra nist ri

2160.9 (Program type: Ramp; Column cl… (show more) ass: Semi-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: 225 C; Start time: 5 min; CAS no: 1599673; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: MacLeod, G.; Ames, J.M., Gas chromatography-mass spectrometry of the volatile components of cooked Scorzonera, Phytochemistry, 30(3), 1991, 883-888.) NIST Spectra nist ri

Retention Index (Linear):

2196 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 1599673; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660.) NIST Spectra nist ri

2195 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 1599673; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 56, 2001, 443-452.) 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:	364.6±5.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization:	58.7±0.8 kJ/mol
Flash Point:	196.3±9.5 °C
Index of Refraction:	1.449
Molar Refractivity:	103.7±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	19
#Rule of 5 Violations:	1

ACD/LogP:	11.94
ACD/LogD (pH 5.5):	10.72
ACD/BCF (pH 5.5):	1000000.00
ACD/KOC (pH 5.5):	10000000.00
ACD/LogD (pH 7.4):	10.72
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	10000000.00
Polar Surface Area:	0 Å²
Polarizability:	41.1±0.5 10^-24cm³
Surface Tension:	28.9±3.0 dyne/cm
Molar Volume:	386.8±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) = 11.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 356.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.64E-005 (Modified Grain method)
 MP (exp database): 38 deg C
 BP (exp database): 367 deg C
 Subcooled liquid VP: 0.000113 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): 1.259e-006
 log Kow used: 11.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2965e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.34E+001 atm-m3/mole
 Group Method: 1.34E+002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.787E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 11.01 (KowWin est)
 Log Kaw used: 3.135 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.875
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7091
 Biowin2 (Non-Linear Model) : 0.6155
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8156 (weeks )
 Biowin4 (Primary Survey Model) : 3.6716 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7519
 Biowin6 (MITI Non-Linear Model): 0.8679
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7120
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.6346
 BioHC Half-Life (days) : 43.1109

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0151 Pa (0.000113 mm Hg)
 Log Koa (Koawin est ): 7.875
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000199 
 Octanol/air (Koa) model: 1.84E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00714 
 Mackay model : 0.0157 
 Octanol/air (Koa) model: 0.00147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.7867 E-12 cm3/molecule-sec
 Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.432 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.671E+006
 Log Koc: 6.427 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 11.01 (estimated)

 Volatilization from Water:
 Henry LC: 33.4 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.793 hours
 Half-Life from Model Lake : 166.9 hours (6.952 days)

 Removal In Wastewater Treatment:
 Total removal: 94.07 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.06 percent
 Total to Air: 0.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.147 4.01 1000 
 Water 3.74 360 1000 
 Soil 27.9 720 1000 
 Sediment 68.2 3.24e+003 0 
 Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site

1-Docosene C22H44 structure – Flashcards

Experimental Melting Point:

Experimental Flash Point:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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