1-Adamantanol C10H16O structure

Flashcard maker : Tiffany Hanchett

Molecular Formula C10H16O
Average mass 152.233 Da
Density 1.2±0.1 g/cm3
Boiling Point 245.8±8.0 °C at 760 mmHg
Flash Point 101.1±10.9 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 49.3±3.0 dyne/cm
Molar Volume 131.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      245-247 °C (Sublimes) SynQuest
      280 °C TCI A0939
      245 °C (Sublimes) Alfa Aesar
      289.95 °C Jean-Claude Bradley Open Melting Point Dataset 27411, 27412, 27413
      279.75 °C Jean-Claude Bradley Open Melting Point Dataset 27411, 27412, 27413
      281 °C Jean-Claude Bradley Open Melting Point Dataset 27411, 27412, 27413
      245 °C (Sublimes) Alfa Aesar A10209, A15267
      218 °C (Decomposes) Alfa Aesar A10209, A15267
      245-247 °C (Sublimes) SynQuest 63103, 2201-1-X1
      247 °C LabNetwork LN00179154
    • Experimental LogP:

      2.164 Vitas-M STK387538
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      280 °C TCI
      280 °C TCI A0939
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10209
      H302+H312+H332 W&J PharmaChem, Inc.
      [300026]
      IRRITANT Matrix Scientific 079655
      Irritant SynQuest 2201-1-X1, 63103
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc.
      [300026]
  • Gas Chromatography
    • Retention Index (Kovats):

      1031 (estimated with error: 174) NIST Spectra mainlib_235705, replib_188101, replib_220788, replib_289240
      1280 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 230 C; CAS no: 768956; 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
      1270 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 768956; 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: 768956; 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
      1311 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 768956; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Suslov, I.A.; Rudenko, B.A.; Arzamastsev, A.P., Capillary chromatography of adamantane derivatives, Zh. Anal. Khim., 43, 1988, 328-332.) NIST Spectra nist ri
      1268 (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: 768956; 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
      1292 (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: 768956; 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
      1301 (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: 768956; 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
      1313 (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: 768956; 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
      1333 (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: 768956; 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: 160 C; CAS no: 768956; 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 768956; 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
      1775 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 768956; Active phase: Carbowax 20M; 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 polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 768956; Active phase: Carbowax 20M; 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
      1844 (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: 768956; 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):

      1270 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 768956; Active phase: PMS-1000; 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
      1320 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 768956; Active phase: OV-101; Data type: Normal alkane RI; Authors: Triska, J.; Vodicka, L., Characterization of ditopic oxygen-containing adamantane derivatives by capillary gas chromatography and thin-layer chromatography, Sbornik Vysoke Skoly Chemisco-Techlogicke v Praze, D59, 1991, 91-100.) NIST Spectra nist ri
      1332 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 210 C; CAS no: 768956; Active phase: OV-101; Data type: Normal alkane RI; Authors: Triska, J.; Vodicka, L., Characterization of ditopic oxygen-containing adamantane derivatives by capillary gas chromatography and thin-layer chromatography, Sbornik Vysoke Skoly Chemisco-Techlogicke v Praze, D59, 1991, 91-100.) NIST Spectra nist ri
      1341 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 220 C; CAS no: 768956; Active phase: OV-101; Data type: Normal alkane RI; Authors: Triska, J.; Vodicka, L., Characterization of ditopic oxygen-containing adamantane derivatives by capillary gas chromatography and thin-layer chromatography, Sbornik Vysoke Skoly Chemisco-Techlogicke v Praze, D59, 1991, 91-100.) NIST Spectra nist ri
      1268 (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: 768956; 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
      1333 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 768956; Active phase: Apiezon L; 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
      1775 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; CAS no: 768956; 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: 1.2±0.1 g/cm3
Boiling Point: 245.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 101.1±10.9 °C
Index of Refraction: 1.581
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.90
ACD/KOC (pH 5.5): 451.57
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.90
ACD/KOC (pH 7.4): 451.57
Polar Surface Area: 20 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 131.2±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) = 2.43
 Log Kow (Exper. database match) = 2.14
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 219.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.75E-005 (Modified Grain method)
 MP (exp database): 247 sub deg C
 Subcooled liquid VP: 0.0199 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): 3570
 log Kow used: 2.14 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 767.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.96E-006 atm-m3/mole
 Group Method: 2.18E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.349E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.14 (exp database)
 Log Kaw used: -3.917 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.057
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4911
 Biowin2 (Non-Linear Model) : 0.2939
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6506 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4747 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4825
 Biowin6 (MITI Non-Linear Model): 0.3919
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0999
 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): 2.65 Pa (0.0199 mm Hg)
 Log Koa (Koawin est ): 6.057
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.13E-006 
 Octanol/air (Koa) model: 2.8E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.08E-005 
 Mackay model : 9.04E-005 
 Octanol/air (Koa) model: 2.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.3059 E-12 cm3/molecule-sec
 Half-Life = 0.378 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.534 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.56E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 77.21
 Log Koc: 1.888 

 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 = 0.948 (BCF = 8.867)
 log Kow used: 2.14 (expkow database)

 Volatilization from Water:
 Henry LC: 2.18E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3315 hours (138.1 days)
 Half-Life from Model Lake : 3.627E+004 hours (1511 days)

 Removal In Wastewater Treatment:
 Total removal: 2.41 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.30 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.386 9.07 1000 
 Water 27 900 1000 
 Soil 72.5 1.8e+003 1000 
 Sediment 0.125 8.1e+003 0 
 Persistence Time: 917 hr




 

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