ChemSpider 2D Image | 2,4,6-Collidine | C8H11N

2,4,6-Collidine

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID21106174

More details:



Featured data source



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

2,4,6-Collidine
108-75-8 [RN]
2,4,6-Trimethylpyridin [German] [ACD/IUPAC Name]
2,4,6-trimethylpyridine [ACD/IUPAC Name]
2,4,6-Triméthylpyridine [French] [ACD/IUPAC Name]
203-613-3 [EINECS]
7IE4BK5J5V
Collidine [Wiki]
Pyridine, 2,4,6-trimethyl- [ACD/Index Name]
γ-collidine
More...

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

142387_ALDRICH [DBID]
27690_FLUKA [DBID]
AI3-10050 [DBID]
BRN 0107283 [DBID]
HSDB 57 [DBID]
NCIOpen2_009389 [DBID]
NSC 460 [DBID]
NSC460 [DBID]
ZINC01555535 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-21/22-36/37/38 Alfa Aesar A11058
      23-26-36/37-60 Alfa Aesar A11058
      26-37-60 Alfa Aesar [H55218]
      3 Alfa Aesar A11058
      36/37/38 Alfa Aesar [H55218]
      Danger Biosynth Q-200178
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A11058
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar A11058
      Flammable/Toxic/Harmful/Irritant/Store under Argon/Keep Cold SynQuest 3H32-1-W1, 63209
      GHS02; GHS06 Biosynth Q-200178
      H226; H302; H311; H315; H319; H332; H335 Biosynth Q-200178
      H226-H302-H312-H315-H319-H335 Alfa Aesar A11058
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A11058
      P261; P280; P305+P351+P338; P312 Biosynth Q-200178
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11058
  • Gas Chromatography
    • Retention Index (Kovats):

      1014 (estimated with error: 83) NIST Spectra mainlib_230657, replib_20508, replib_156555, replib_266116
      972 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 108758; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Golovnya, R.V., Prediction of the retention indices of methyl pyridines and pyrazines in capillary gas chromatography based on the non-linear additivity of the sorption energy, Chromatographia, 25(6), 1988, 531-535.) NIST Spectra nist ri
      976 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 110 C; CAS no: 108758; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Golovnya, R.V., Prediction of the retention indices of methyl pyridines and pyrazines in capillary gas chromatography based on the non-linear additivity of the sorption energy, Chromatographia, 25(6), 1988, 531-535., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 108758; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      982 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 108758; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Morimoto, S.; Kojima, T., Prediction of molecular structures of aza-arenes by retention indices and fluorescence spectra, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 688-692.) NIST Spectra nist ri
      985 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 108758; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      980 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 108758; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      996 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 108758; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      986.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 108758; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 108758; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      988 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 108758; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      1012 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 108758; Active phase: Apiezon L; Carrier gas: He; Substrate: Chromosorb W AW-DMCS; Data type: Kovats RI; Authors: Shatts, V.D.; Avots, A.A.; Belikov, V.A., Retention indices of alkylpyridines, Zh. Anal. Khim., 32(4), 1977, 631-638, In original 797-806.) NIST Spectra nist ri
      1353 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 108758; Active phase: PEG-40M; Carrier gas: He; Data type: Kovats RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Dmitriev, L.B., Predicting retention indices of methyl-substituted pyridines in gas capillary chromatogrpahy on the basis of the principle of the nonadditive change in the energy of sorption, Izv. Akad. Nauk SSSR Ser. Khim., 10, 1987, 2234-2239.) NIST Spectra nist ri
      1368 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 108758; Active phase: PEG-40M; Carrier gas: He; Data type: Kovats RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Dmitriev, L.B., Predicting retention indices of methyl-substituted pyridines in gas capillary chromatogrpahy on the basis of the principle of the nonadditive change in the energy of sorption, Izv. Akad. Nauk SSSR Ser. Khim., 10, 1987, 2234-2239.) NIST Spectra nist ri
      1410 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 108758; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Morimoto, S.; Kojima, T., Prediction of molecular structures of aza-arenes by retention indices and fluorescence spectra, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 688-692.) NIST Spectra nist ri
      1397 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 108758; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1398 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 108758; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1402 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 108758; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1405 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 108758; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 108758; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Lee):

      158.66 (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: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 108758; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1004 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108758; Active phase: SE-30; Data type: Normal alkane RI; Authors: Li, R.; Gao, S.-G.; Xiang, B.-R., Using improved BP neural network in predicting GC retention indices, Computers appl. chem. (Chinese), 17(1-2), 2000, 113-114.) NIST Spectra nist ri
      976.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 108758; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur'yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
    • Retention Index (Linear):

      976 (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: 2 K/min; Start T: 100 C; CAS no: 108758; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      977 (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: 80 C; CAS no: 108758; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317., 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: 8 K/min; Start T: 70 C; CAS no: 108758; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      993 (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: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 108758; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      987 (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: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 108758; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1355 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 203 C; Start time: 4 min; CAS no: 108758; Active phase: CP-Wax 52CB; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alasalvar, C.; Taylor, K.D.A.; Shahidi, F., Comparison of volatiles of cultured and wild sea bream (Sparus aurata) during storage in ice by dynamic headspace analysis/gas chromatography-mass spectrometry, J. Agric. Food Chem., 53, 2005, 2616-2622.) NIST Spectra nist ri
      1360 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C =>5C/min =>60C => 2.5C/min => 155C; CAS no: 108758; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alasalvar, C.; Shahidi, F.; Cadwallader, K.R., Comparison of natural and roasted Turkish Tombul hazelnut (Corylus avellana L.) volatiles and flavor by DHA/GC/MS and descriptive sensory analysis, J. Agric. Food Chem., 51, 2003, 5067-5072.) NIST Spectra nist ri
      1378 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min => 70C =>4C/min => 150C => 10C/min => 250C; CAS no: 108758; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.-L.; Prost, C.; Haure, J.; Demaimay, M., Comparison of two microalgal diets. 2. Influence on odorant composition and organoleptic qualities of raw oysters (Crassostrea gigas), J. Agric. Food Chem., 51, 2003, 2011-2018., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min =>70C =>4C/min=>150C =>10C/min =>250C; CAS no: 108758; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.L.; Prost, C.; Demaimay, M., Identification and origin of the character-impact compounds of raw oyster Crassostrea gigas, J. Sci. Food Agric., 82, 2002, 1652-1660.) NIST Spectra nist ri
      1365 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; CAS no: 108758; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile flavor components in red fermented soybean (Glycine max) curds, J. Agric. Food Chem., 48, 2000, 1803-1809., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 108758; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 108758; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in fermented soybean (Glycine max) curds, J. Agric. Food Chem., 47, 1999, 2690-2696.) NIST Spectra nist ri
      1362 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C=>(6C/min)=>80C(6min)=>(15C/min)=>200C(10min); CAS no: 108758; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Baek, H.H.; Cadwallader, K.R., Volatile compounds in flavor concentrates produced from crayfish-processing byproducts with and without protease treatment, J. Agric. Food Chem., 44, 1996, 3262-3267.) NIST Spectra nist ri
      1364 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 108758; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cadwallader, K.R.; Tan, Q.; Chen, F.; Meyers, S.P., Evaluation of the aroma of cooked spiny lobster tail meat by aroma extract dilution analysis, J. Agric. Food Chem., 43, 1995, 2432-2437.) NIST Spectra nist ri
      1371 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; CAS no: 108758; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.80 um; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      1372 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 108758; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.80 um; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      1375 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 70 C; CAS no: 108758; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.80 um; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      1358 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 108758; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) 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: 171.0±9.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±0.0 kJ/mol
Flash Point: 57.2±0.0 °C
Index of Refraction: 1.502
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.08
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 10.29
ACD/KOC (pH 7.4): 155.24
Polar Surface Area: 13 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 131.5±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) =  2.45
    Log Kow (Exper. database match) =  1.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -46 deg C
    BP  (exp database):  170.6 deg C
    VP  (exp database):  1.99E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.917e+004
       log Kow used: 1.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.5e+004 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10065 mg/L
    Wat Sol (Exper. database match) =  35000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-006  atm-m3/mole
   Group Method:   1.23E-005  atm-m3/mole
   Exper Database: 8.81E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.929E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (exp database)
  Log Kaw used:  -3.443  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.7992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4589
   Biowin6 (MITI Non-Linear Model):   0.4327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1710
 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):  265 Pa (1.99 mm Hg)
  Log Koa (Koawin est  ): 5.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-008 
       Octanol/air (Koa) model:  5.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-007 
       Mackay model           :  9.05E-007 
       Octanol/air (Koa) model:  4.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9909 E-12 cm3/molecule-sec
      Half-Life =     1.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.2
      Log Koc:  2.147 

 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 = 0.748 (BCF = 5.592)
       log Kow used: 1.88 (expkow database)

 Volatilization from Water:
    Henry LC:  8.81E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      74.28  hours   (3.095 days)
    Half-Life from Model Lake :      902.6  hours   (37.61 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             36.7         1000       
   Water     33.2            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 737 hr




                    

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