adamantanone C10H14O structure

Flashcard maker : Thomas Alday

Molecular FormulaC10H14O
Average mass150.218 Da
Density1.1±0.1 g/cm3
Boiling Point246.7±8.0 °C at 760 mmHg
Flash Point95.7±10.7 °C
Molar Refractivity42.4±0.3 cm3
Polarizability16.8±0.5 10-24cm3
Surface Tension38.7±3.0 dyne/cm
Molar Volume135.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      257 °C (Sublimes) Alfa Aesar
      286 °C MolMall
      257 °C (Sublimes) Alfa Aesar A14275
      257 °C (Sublimes) SynQuest 67863, 2217-1-X5
      257 °C Biosynth Q-200226
      286 °C MolMall 21448
      286 °C LabNetwork LN00175135
    • Experimental LogP:

      1.598 Vitas-M STK325358
    • Experimental Flash Point:

      96 °C Biosynth Q-200226
    • Experimental Gravity:

      96 g/mL Biosynth Q-200226
  • Miscellaneous
    • Appearance:

      White powder Novochemy
      [NC-30017]
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14275
      GHS07 Biosynth Q-200226
      H302+H312+H332 W&J PharmaChem, Inc.
      [300020]
      H315; H319; H335 Biosynth Q-200226
      Harmful to aquatic life SynQuest 2217-1-X5, 67863
      IRRITANT Matrix Scientific 075119
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200226
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc.
      [300020]
      R52 SynQuest 2217-1-X5, 67863
      S13,s22,S24/25,S26,S36/37/39,S45,S61 SynQuest 2217-1-X5, 67863
      Warning Biosynth Q-200226
  • Gas Chromatography
    • Retention Index (Kovats):

      1052 (estimated with error: 174) NIST Spectra mainlib_156033, replib_227675
      1360 (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: 700583; 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
      1320 (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: 700583; 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
      1344 (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: 700583; 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
      1357 (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: 700583; 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
      1370 (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: 700583; 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
      1867 (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: 700583; 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
      1895 (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: 700583; 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
      1918 (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: 700583; 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):

      1379 (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: 700583; 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
      1391 (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: 700583; 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
      1400 (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: 700583; 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: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 22 m; Column type: Capillary; Start T: 160 C; CAS no: 700583; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 246.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 95.7±10.7 °C
Index of Refraction: 1.535
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.34
ACD/KOC (pH 5.5): 311.26
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.34
ACD/KOC (pH 7.4): 311.26
Polar Surface Area: 17 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 135.9±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) = 2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 227.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.113 (Modified Grain method)
 Subcooled liquid VP: 0.129 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): 463.2
 log Kow used: 2.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 518.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.09E-005 atm-m3/mole
 Group Method: 2.34E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.822E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.59 (KowWin est)
 Log Kaw used: -2.898 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.488
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6829
 Biowin2 (Non-Linear Model) : 0.6041
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8447 (weeks )
 Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5314
 Biowin6 (MITI Non-Linear Model): 0.4224
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0019
 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): 17.2 Pa (0.129 mm Hg)
 Log Koa (Koawin est ): 5.488
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.74E-007 
 Octanol/air (Koa) model: 7.55E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.3E-006 
 Mackay model : 1.4E-005 
 Octanol/air (Koa) model: 6.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.9573 E-12 cm3/molecule-sec
 Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.146 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.01E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 161.4
 Log Koc: 2.208 

 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 = 1.296 (BCF = 19.75)
 log Kow used: 2.59 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 307.9 hours (12.83 days)
 Half-Life from Model Lake : 3462 hours (144.2 days)

 Removal In Wastewater Treatment:
 Total removal: 3.51 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.27 percent
 Total to Air: 0.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.795 8.29 1000 
 Water 26.8 360 1000 
 Soil 72.2 720 1000 
 Sediment 0.216 3.24e+003 0 
 Persistence Time: 450 hr




 

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