ChemSpider 2D Image | 1-Acetyladamantane | C12H18O

1-Acetyladamantane

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID109741

More details:

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

1-(1-adamantyl)ethan-1-one
1-(Adamantan-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)ethanone [ACD/IUPAC Name]
1-(Adamantan-1-yl)éthanone [French] [ACD/IUPAC Name]
1660-04-4 [RN]
1-Acetyladamantane
1-Adamantan-1-ylethanone
1-Adamantyl methyl ketone
216-761-9 [EINECS]
Ethanone, 1-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

148237_ALDRICH [DBID]
ZINC03861155 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1189 (estimated with error: 174) NIST Spectra mainlib_239037, replib_261824, replib_118376, replib_158115
      1430 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 230 C; CAS no: 1660044; 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
      1443 (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: 1660044; 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
      1463 (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: 1660044; 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
      1476 (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: 1660044; 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

    • Retention Index (Normal Alkane):

      1462 (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: 1660044; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 262.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 107.4±6.1 °C
Index of Refraction: 1.533
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.75
ACD/KOC (pH 5.5): 704.01
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.75
ACD/KOC (pH 7.4): 704.01
Polar Surface Area: 17 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 165.5±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0542  (Modified Grain method)
    Subcooled liquid VP: 0.0756 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):  214.2
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.936E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -2.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4856
   Biowin2 (Non-Linear Model)     :   0.1546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5232
   Biowin6 (MITI Non-Linear Model):   0.4162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5713
 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):  10.1 Pa (0.0756 mm Hg)
  Log Koa (Koawin est  ): 5.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-007 
       Octanol/air (Koa) model:  7.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-005 
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  5.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6126 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458
      Log Koc:  2.661 

 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 = 1.481 (BCF = 30.24)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.73  hours
    Half-Life from Model Lake :      283.6  hours   (11.82 days)

 Removal In Wastewater Treatment:
    Total removal:               7.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.29  percent
    Total to Air:                2.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.555           8.97         1000       
   Water     18.1            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.285           8.1e+003     0          
     Persistence Time: 895 hr

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