ChemSpider 2D Image | Methyl Linolenate | C19H32O2

Methyl Linolenate

  • Molecular FormulaC19H32O2
  • Average mass292.456 Da
  • Monoisotopic mass292.240234 Da
  • ChemSpider ID4477947
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Methyl Linolenate
(9Z,12Z,15Z)-9,12,15-Octadécatriénoate de méthyle [French] [ACD/IUPAC Name]
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid methyl ester
(Z,Z,Z)-9,12,15-OCTADECATRIENOIC ACID METHYL ESTER
(Z,Z,Z)-9,12,15-Octadecatrienoic acid, methyl ester
206-102-3 [EINECS]
301-00-8 [RN]
9,12,15-Octadecatrienoic acid, methyl ester, (9Z,12Z,15Z)- [ACD/Index Name]
9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z)-
linolenic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0S1NS923K6 [DBID]
62200_FLUKA [DBID]
62210_FLUKA [DBID]
AI3-26935 [DBID]
FEMA No. 3411 [DBID]
L2626_SIGMA [DBID]
NSC 607759 [DBID]
PubChem Substance ID 24891849 [DBID]
UNII:0S1NS923K6 [DBID]
UNII-0S1NS923K6 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2101 (estimated with error: 47) NIST Spectra mainlib_333199, replib_27738, replib_228068
      2058 (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: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 301008; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Verma, S.C.; Dhawan, S.; Khan, M.; Ramesh, S.; Singh, S.C.; Yadav, A.; Srivastava, S.K., Essential oil composition of Murraya exotica from the plains of northern India, Flavour Fragr. J., 21, 2006, 140-142.) NIST Spectra nist ri
      2071.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 301008; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Kittiratanapiboon, K.; Jeyashoke, N.; Krisnangkura, K., The relationship of Kovats retention indices and equivalent chain lengths of fatty acid methyl esters on a methyl silicone capillary column, J. Chromatogr. Sci., 36, 1998, 361-364.) NIST Spectra nist ri
      2078 (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: 240 C; CAS no: 301008; Active phase: CP Sil 5 CB; Phase thickness: 0.25 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
      2092 (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: 240 C; CAS no: 301008; Active phase: DB-1; Phase thickness: 0.25 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
      2079 (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: 301008; 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.) NIST Spectra nist ri
      2590 (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: 301008; 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 (Normal Alkane):

      2129 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; Start time: 2 min; CAS no: 301008; Active phase: HP-101; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Blazevic, I.; Mastelic, J., Free and bounded volatiles of rocket (Eruca sativa Mill.), Fravour Fragr. J., 23, 2008, 278-285.) NIST Spectra nist ri
      2144 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; Start time: 2 min; CAS no: 301008; Active phase: HP-101; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Blazevic, I.; Mastelic, J., Free and bounded volatiles of rocket (Eruca sativa Mill.), Fravour Fragr. J., 23, 2008, 278-285.) NIST Spectra nist ri
      2081 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 15 min; Start time: 2 min; CAS no: 301008; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 21, 2006, 306-313.) NIST Spectra nist ri
      2080 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.317 mm; Column length: 15 m; Column type: Capillary; Description: 50C(4min)=> 4C/min=>90C=> 10C/min=> 300C(10min); CAS no: 301008; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: El-Shazly, A.M.; Hussein, K.T., Chemical analysis and biological activities of the essential oil of Teucrium leucocladum Boiss. (Lamiaceae), Biochem. Syst. Ecol., 32, 2004, 665-674.) NIST Spectra nist ri
      2078 (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: 301008; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.35 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 270 C; Start time: 0.5 min; CAS no: 301008; Active phase: OV-101; Carrier gas: Hydrogen; Data type: Normal alkane RI; Authors: Ehrhardt, M.; Osterroht, C.; Petrick, G., Fatty-acid methyl esters dissolved in seawater and associated with suspended particulate material, Marine Chem., 10(1), 1980, 67-76.) NIST Spectra nist ri
      2066.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.52 m; Column type: Packed; CAS no: 301008; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W (80-100 mesh); Data type: Normal alkane RI; Authors: Nordby, H.E.; Nemec, S.; Nagy, S., Fatty acids and sterols associated with citrus root mycorrhizae, J. Agric. Food Chem., 29, 1981, 396-401.) NIST Spectra nist ri
      2095 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60 0C (5 min) ^ 4 0C/min -> 220 0C ^ 11 0C/min -> 280 0C; CAS no: 301008; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Maggi, F.; Bilek, T.; Lucarini, D.; Papa, F.; Sagratini, G.; Vittori, S., Melittis melissophyllum L. subsp. melissophylum (Lamiaceae) from central Italy: A new source of a mushrrom-like flavour, Food Chem., 113, 2009, 216-221.) NIST Spectra nist ri
      2100 (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: 50 C; End T: 280 C; CAS no: 301008; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, C.; Zeng, Y.; Wan, M.; Li, R.; Liang, Y.; Li, C.; Zeng, Z.; Chau, F.-T., Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods, J. Sep. Sci., 32, 2009, 660-670.) NIST Spectra nist ri
      2125 (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: 1 K/min; Start T: 50 C; End T: 200 C; Start time: 1 min; CAS no: 301008; Active phase: HP-5MS; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Calyecac-cortero, H.G.; Cibrian-Tovar, J.; Soto-Hernandez, M.; Garcia-Velasco, R., Aislamento e identificacion de volatiles de Physalis philadelphica LAM. (Isolation and identification of Physalis philadelphica LAM. volatiles), Agrociencia, 41, 2007, 337-346.) NIST Spectra nist ri
      2098 (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: 2 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 301008; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Rigano, D.; de Fusco, R.; Bruno, M., Composition of the essential oil from flowerheads of Chrysanthemum coronarium L. (Asteraceae) growing wild in Southern Italy, Flavour Fragr. J., 19, 2004, 149-152., 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: 2 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 2 min; CAS no: 301008; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Edris, A.E.; Chizzola, R.; Franz, C., Isolation and characterization of the volatile aroma compounds from the concrete headspace and the absolute of Jasminum sambac (L.) Ait. (Oleaceae) flowers grown in Egypt, Eur. Food Res. Technol., , 2007., 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: 301008; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 61, 2002, 149-155.) NIST Spectra nist ri
      2096 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 80 min; CAS no: 301008; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rout, P.K.; Misra, R.; Sahoo, S.; Sree, A.; Rao, Y.R., Extraction of kewda (Pandanus fascicularis Lam.) flowers with hexane: composition of concrete, absolute and wax, Flavour Fragr. J., 20, 2005, 442-444., 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: 280 C; End time: 10 min; Start time: 5 min; CAS no: 301008; Active phase: Elite-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L., Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy, Flavour Fragr. J., 22, 2007, 363-370.) NIST Spectra nist ri
      2099 (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: 2 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 301008; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Bruno, M., Composition of the essential oil of Pallenis spinosa (L.) Cass. (Asteraceae), Flavour Fragr. J., 18, 2003, 195-197., 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: 2 K/min; Start T: 60 C; End T: 200 C; End time: 60 min; CAS no: 301008; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rout, P.K.; Naik, S.N.; Rao, Y.R., Composition of the concrete, absolute, headspace and essential oil of the flowers of Michelia champaca Linn., Flavour Fragr. J., 21, 2006, 906-911.) NIST Spectra nist ri
      2082 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 275 C; CAS no: 301008; Active phase: BP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Ardakani, M.S.; Mosaddegh, M.; Shafaati, A., Volatile constituents from the aerial parts of Verbena Officinalis L. (Vervain), Iran. J. Pharm. Res., 2, 2003, 39-42.) NIST Spectra nist ri
      2508 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 200 C; Start time: 1 min; CAS no: 301008; Active phase: Supelcowax-10; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Calyecac-cortero, H.G.; Cibrian-Tovar, J.; Soto-Hernandez, M.; Garcia-Velasco, R., Aislamento e identificacion de volatiles de Physalis philadelphica LAM. (Isolation and identification of Physalis philadelphica LAM. volatiles), Agrociencia, 41, 2007, 337-346.) NIST Spectra nist ri
      2583 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>220C(10min) =>1C/min =>240C; CAS no: 301008; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Erdemoglu, N.; Sener, B.; Demirci, B.; Baser, K.H.C., The glycosidically bound volatile compounds of Taxus baccata, Chem. Nat. Compd. (Engl. Transl.), 39(2), 2003, 195-198, In original 147-149., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min=>240C; CAS no: 301008; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 16, 2004, 305-307.) NIST Spectra nist ri
      2550 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -> 80 0C ^ 3 0C/min -> 100 0C ^ 4 0C/min -> 220 0C (30 min); CAS no: 301008; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      2558 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 301008; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
    • Retention Index (Linear):

      2077 (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: 301008; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Radulovic, N.; Lazarevic, J.; Stojanovic, G.; Palic, R., Chemotaxonomically significant 2-ethyl substituted fatty acids from Stachys milanii Petrovic (Lamiaceae), Biochem. Syst. Ecol., 34, 2006, 341-344.) NIST Spectra nist ri
      2098 (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: 2 K/min; Start T: 40 C; End T: 260 C; End time: 20 min; Start time: 5 min; CAS no: 301008; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Senatore, F.; Rigano, D.; de Fusco, R.; Bruno, M., Volatile components of Centaurea cineraria L. subsp. umbrosa (lacaita) Pign. and Centaurea napifolia L. (Asteraceae), two species growing wild in Sicily, Flavour Fragr. J., 18, 2003, 248-251.) NIST Spectra nist ri
      2084 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 301008; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) NIST Spectra nist ri
      2073 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 75 min; Start time: 2 min; CAS no: 301008; Active phase: BP-1; Carrier gas: H2; Data type: Linear RI; Authors: Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K., Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey, J. Agric. Food Chem., 37, 1989, 1217-1221.) NIST Spectra nist ri
      2069 (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: 301008; 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
      2108 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 60 min; CAS no: 301008; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N., Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers, Flavour Fragr. J., 22, 2007, 352-357.) NIST Spectra nist ri
      2105.4 (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: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 301008; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D., Comparative analysis of volatile components from Clematis species growing in China, Anal. Chim. Acta., 595, 2007, 328-339.) NIST Spectra nist ri
      2101 (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: 10 K/min; Start T: 50 C; End T: 260 C; Start time: 3 min; CAS no: 301008; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, Y.P.; Wang X.Y.; Wang, Z.C.; Lu Y.; Fu, C.X.; Chen, S.Y., Essential oil of Actinidia macrosperma, a catnip response kiwi endemic to China, Journal of Zhejiang University SCIENCE B, 7(9), 2006, 708-712.) 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: 364.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 101.4±20.4 °C
Index of Refraction: 1.476
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 53996.74
ACD/KOC (pH 5.5): 84920.08
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 53996.74
ACD/KOC (pH 7.4): 84920.08
Polar Surface Area: 26 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 326.5±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) =  7.59
    Log Kow (Exper. database match) =  6.29
       Exper. Ref:  Krop,HB et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-005  (Modified Grain method)
    BP  (exp database):  182 @ 3 mm Hg deg C
    VP  (exp database):  5.07E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.33E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05771
       log Kow used: 6.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-002  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (exp database)
  Log Kaw used:  -0.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8909
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9238  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7179
   Biowin6 (MITI Non-Linear Model):   0.7376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3498
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 6.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  8.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.9571 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 203.7571 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.244E+004
      Log Koc:  4.795 

 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 = 2.643 (BCF = 439.8)
       log Kow used: 6.29 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.617  hours
    Half-Life from Model Lake :      182.9  hours   (7.619 days)

 Removal In Wastewater Treatment:
    Total removal:              93.10  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.09  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       0.0262          0.471        1000       
   Water     5.68            360          1000       
   Soil      35.9            720          1000       
   Sediment  58.4            3.24e+003    0          
     Persistence Time: 966 hr




                    

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