ChemSpider 2D Image | Adamantane | C10H16

Adamantane

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID8883

More details:



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4-05-00-00469 [Beilstein]
Adamantan [German] [ACD/IUPAC Name]
Adamantane [ACD/IUPAC Name] [Wiki]
Adamantane [French] [ACD/IUPAC Name]
Adamantane (8CI)
L66 B6/B-H/DI A B- C 1B ITJ [WLN]
Tricyclo(3.3.1.1(3,7))decane
Tricyclo[3.3.1.13,7]decane [ACD/Index Name]
[281-23-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

100277_ALDRICH [DBID]
CHEBI:33183 [DBID]
NSC 527913 [DBID]
NSC527913 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      slightly beige crystals Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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:

      GHS09 Biosynth W-107075
      H302+H312+H332 W&J PharmaChem, Inc. [300019]
      H400 Biosynth W-107075
      Irritant SynQuest 1200-1-X0, 62498
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P273 Biosynth W-107075
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [300019]
      R36/37/38,R50 SynQuest 1200-1-X0
      S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 1200-1-X0
      Warning Biosynth W-107075
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14041
  • Gas Chromatography
    • Retention Index (Kovats):

      880 (estimated with error: 174) NIST Spectra mainlib_113399, replib_107241, replib_232336
      1121 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 281232; Active phase: PMS-1000; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Arutyunov, Y.I.; Kudryashov, S.Y.; Onuchak, L.A., Analysis of Mixtures Containing Unknown Components by Gas Chromatography: Determination of Molecular Mass, J. Anal. Chem. USSR (Engl. Transl.), 59(4), 2004, 358-365, In original 403-411.) NIST Spectra nist ri
      1117 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 281232; Active phase: SE-30; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Finkelstein, E.E.; Kolosova, E.A.; Kartashev, A.V.; Rashkin, S.V., Structural analogy method in studies of adamantanes, J. Struct. Chem., 45(1), 2004, 144-150., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 20 ft; Column type: Packed; Start T: 120 C; CAS no: 281232; Active phase: SE-30; Carrier gas: N2; Substrate: Chrom W; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Advances in the utilization of the retention index system for characterizing hydrocarbons in complex mixtures by gas chromatography, J. Chromatogr., 99, 1974, 215-230., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 281232; Active phase: SE-30; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1120 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.125 in; Column length: 20 ft; Column type: Capillary; Start T: 130 C; CAS no: 281232; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 91, 1974, 633-648., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 281232; Active phase: SE-30; Carrier gas: N2; Substrate: N-AW Chromaton; Data type: Kovats RI; Authors: L'vova, N.Yu.; Kurbatova, S.V.; Yashkin, S.N.; Kolosova, E.A., Gas chromatography of halogenated adamantanes, Russ. J. Phys. Chem. (Engl. Transl.), 75(12), 2001, 2053-2056, In original 2233-2236., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 281232; Active phase: SE-30; Substrate: CHromaton N-AW; Data type: Kovats RI; Authors: Yashkin, S.N.; Kurbatova, S.V.; Buryak, A.K., Gas chromatography of halogenated adamantanes, Russ. Chem. Bull. (Engl. Transl.), 50(5), 2001, 828-832, In original 792-796., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 20 ft; Column type: Packed; Start T: 130 C; CAS no: 281232; Active phase: SE-30; Carrier gas: N2; Substrate: Chrom W; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Advances in the utilization of the retention index system for characterizing hydrocarbons in complex mixtures by gas chromatography, J. Chromatogr., 99, 1974, 215-230., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 281232; Active phase: SE-30; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1149 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 281232; Active phase: PMS-1000; Carrier gas: N2; Substrate: Chromatron N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Moiseev, I.K.; Kudryashov, S.Yu.; Yashkin, S.N.; Postnikova, I.V., Chromatographic examination of the intermediate products of midantane synthesis, J. Anal. Chem. USSR (Engl. Transl.), 54(1), 1999, 75-77., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 281232; Active phase: PMS-1000; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Moiseev, I.K.; Klimochkin, Yu.N.; Arutyunov, Yu.N., Chromatography analysis of intermediates in the synthesis of remantadin, J. Anal. Chem. USSR (Engl. Transl.), 53(9), 1998, 865-868.) NIST Spectra nist ri
      1160 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 200 C; CAS no: 281232; Active phase: OV-101; Carrier gas: N2; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Yashkin, S.N.; Moiseev, I.K.; Zemtsova, M.N., A study of the cell effect for adamantane derivatives by gas-liquid chromatography, Russ. J. Phys. Chem. (Engl. Transl.), 73(9), 1999, 1486-1489., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 200 C; CAS no: 281232; Active phase: OV-101; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Moiseev, I.K.; Zemtsova, M.N.; Kudryashov, S.Yu., Gas chromatography of aminoadamantanes, J. Anal. Chem. USSR (Engl. Transl.), 53(8), 1998, 732-734.) NIST Spectra nist ri
      1113 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 20 ft; Column type: Packed; Start T: 110 C; CAS no: 281232; Active phase: SE-30; Carrier gas: N2; Substrate: Chrom W; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Advances in the utilization of the retention index system for characterizing hydrocarbons in complex mixtures by gas chromatography, J. Chromatogr., 99, 1974, 215-230., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 110 C; CAS no: 281232; Active phase: SE-30; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1116 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 281232; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromatron N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Moiseev, I.K.; Kudryashov, S.Yu.; Yashkin, S.N.; Postnikova, I.V., Chromatographic examination of the intermediate products of midantane synthesis, J. Anal. Chem. USSR (Engl. Transl.), 54(1), 1999, 75-77., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 200 C; CAS no: 281232; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Yashkin, S.N.; Moiseev, I.K.; Zemtsova, M.N., A study of the cell effect for adamantane derivatives by gas-liquid chromatography, Russ. J. Phys. Chem. (Engl. Transl.), 73(9), 1999, 1486-1489., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 200 C; CAS no: 281232; Active phase: Apiezon L; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Moiseev, I.K.; Zemtsova, M.N.; Kudryashov, S.Yu., Gas chromatography of aminoadamantanes, J. Anal. Chem. USSR (Engl. Transl.), 53(8), 1998, 732-734., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 281232; Active phase: SE-30; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 281232; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1118 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 145 C; CAS no: 281232; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 145 C; CAS no: 281232; Active phase: SE-30; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1125 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 20 ft; Column type: Packed; Start T: 140 C; CAS no: 281232; Active phase: SE-30; Carrier gas: N2; Substrate: Chrom W; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Advances in the utilization of the retention index system for characterizing hydrocarbons in complex mixtures by gas chromatography, J. Chromatogr., 99, 1974, 215-230.) NIST Spectra nist ri
      1128 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.125 in; Column length: 20 ft; Column type: Capillary; Start T: 140 C; CAS no: 281232; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 91, 1974, 633-648.) NIST Spectra nist ri
      1130 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.125 in; Column length: 20 ft; Column type: Capillary; Start T: 160 C; CAS no: 281232; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 91, 1974, 633-648.) NIST Spectra nist ri
      1131 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.125 in; Column length: 20 ft; Column type: Capillary; Start T: 150 C; CAS no: 281232; Active phase: SE-30; Carrier gas: H2; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 91, 1974, 633-648.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 281232; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
      1143 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 175 C; CAS no: 281232; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
      1153 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 190 C; CAS no: 281232; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
      1144 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 281232; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Konstantinova, K.K.; Berezkin, V.G.; Kurbatova, S.V.; Finkel'shtein, E.E., Relationship between physicochemical properties and chromatographic retention of some adamantane derivatives, Russ. J. Appl. Chem. (Engl. Transl.), 78(9), 2005, 1498-1502, In original 1522-1526.) NIST Spectra nist ri
      1136.9 (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: 281232; 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.) NIST Spectra nist ri
      1167 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 281232; Active phase: Apiezon L; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Moiseev, I.K.; Klimochkin, Yu.N.; Arutyunov, Yu.N., Chromatography analysis of intermediates in the synthesis of remantadin, J. Anal. Chem. USSR (Engl. Transl.), 53(9), 1998, 865-868.) NIST Spectra nist ri
      1135.3 (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: 281232; 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
      1095.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 110 C; CAS no: 281232; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Bender, A.O.; Said, E.Z.; Abdulsada, A.K., Gas chromatographic identification of adamantanes in some Iraqi crude oils, Analyst, 111, 1986, 575-576.) NIST Spectra nist ri
      1095 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 281232; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Hala, S.; Eyem, J.; Burkhard, J.; Landa, S., Retention indices of adamantanes, J. Chromatogr. Sci., 8, 1970, 203-209., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 110 C; CAS no: 281232; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1104 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 125 C; CAS no: 281232; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Hala, S.; Eyem, J.; Burkhard, J.; Landa, S., Retention indices of adamantanes, J. Chromatogr. Sci., 8, 1970, 203-209., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 125 C; CAS no: 281232; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1114 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 281232; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Hala, S.; Eyem, J.; Burkhard, J.; Landa, S., Retention indices of adamantanes, J. Chromatogr. Sci., 8, 1970, 203-209., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 281232; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1137.6 (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: 281232; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      1400 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 281232; Active phase: Carbowax 20M; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Finkelstein, E.E.; Kolosova, E.A.; Kartashev, A.V.; Rashkin, S.V., Structural analogy method in studies of adamantanes, J. Struct. Chem., 45(1), 2004, 144-150.) NIST Spectra nist ri
      1325 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 281232; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: N-AW Chromaton; Data type: Kovats RI; Authors: L'vova, N.Yu.; Kurbatova, S.V.; Yashkin, S.N.; Kolosova, E.A., Gas chromatography of halogenated adamantanes, Russ. J. Phys. Chem. (Engl. Transl.), 75(12), 2001, 2053-2056, In original 2233-2236., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 281232; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Yashkin, S.N.; Kurbatova, S.V.; Buryak, A.K., Gas chromatography of halogenated adamantanes, Russ. Chem. Bull. (Engl. Transl.), 50(5), 2001, 828-832, In original 792-796.) NIST Spectra nist ri
      1363 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 175 C; CAS no: 281232; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 220 C; CAS no: 281232; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Moiseev, I.K.; Zemtsova, M.N., Regularities in chromatographic retention of some adamantane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 53(1), 1998, 41-43.) NIST Spectra nist ri
      1320 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 145 C; CAS no: 281232; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
      1339 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 281232; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1123 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 22 m; Column type: Capillary; Start T: 160 C; CAS no: 281232; Active phase: Adamantyl siloxane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Konstantinova, K.K.; Berezkin, V.G.; Kurbatova, S.V.; Finkel'stein, E.E., Relationship between Physicochemical Properties and Chromatographic Retention of Some Adamantane Derivatives, Rus. J. Applied Chem., 78(9), 2005, 1522-1526, In original 1498-1502.) NIST Spectra nist ri
      1144 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 281232; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Finkelstein, E.E.; Kurbatova, S.V.; Kolosova, E.A., Study of biological activity of structure analogies of adamantane, Proc. Samara State Univ., 26(4), 2002, 121-128.) NIST Spectra nist ri
      1400 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 281232; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Finkelstein, E.E.; Kurbatova, S.V.; Kolosova, E.A., Study of biological activity of structure analogies of adamantane, Proc. Samara State Univ., 26(4), 2002, 121-128.) NIST Spectra nist ri
      1363 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; CAS no: 281232; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kurbatova, S.; Kolosova, E.; Solovova, N.; Finkelshtein, E.; Zemtsova, M., Gas-chromatographic investigation of adamantane oxygen derivatives, Vestn. Samara State Univ., 4(18), 2000, 167-172.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 187.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.6±0.8 kJ/mol
Flash Point: 48.9±11.7 °C
Index of Refraction: 1.517
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 433.08
ACD/KOC (pH 5.5): 2684.48
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 433.08
ACD/KOC (pH 7.4): 2684.48
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 139.4±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) =  3.94
    Log Kow (Exper. database match) =  4.24
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0225  (Modified Grain method)
    MP  (exp database):  205 deg C
    Subcooled liquid VP: 1.8 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):  6.033
       log Kow used: 4.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-001  atm-m3/mole
   Group Method:   2.13E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.686E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (exp database)
  Log Kaw used:  0.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4750
   Biowin6 (MITI Non-Linear Model):   0.3761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2738
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7129
     BioHC Half-Life (days)     :  51.6328

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  240 Pa (1.8 mm Hg)
  Log Koa (Koawin est  ): 3.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-008 
       Octanol/air (Koa) model:  6.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-007 
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  5.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9186 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1692
      Log Koc:  3.228 

 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 = 2.565 (BCF = 367.1)
       log Kow used: 4.24 (expkow database)

 Volatilization from Water:
    Henry LC:  0.154 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.196  hours
    Half-Life from Model Lake :      110.9  hours   (4.621 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    24.92  percent
    Total to Air:               73.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.69            11.4         1000       
   Water     38.9            360          1000       
   Soil      46              720          1000       
   Sediment  8.38            3.24e+003    0          
     Persistence Time: 157 hr




                    

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