ChemSpider 2D Image | Methyl 1-adamantanecarboxylate | C12H18O2

Methyl 1-adamantanecarboxylate

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID120321

More details:

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

1-Adamantanecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Adamantanecarboxylic acid, methyl ester
Adamantan-1-carboxylic acid, methyl ester
Methyl 1-adamantanecarboxylate [ACD/IUPAC Name]
Methyl adamantane-1-carboxylate
Methyl-1-adamantancarboxylat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, methyl ester [ACD/Index Name]
(3r,5r,7r)-methyl adamantane-1-carboxylate
1-(Methoxycarbonyl)adamantane
1/3/711
More...

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

ChemDiv1_019411 [DBID]
ZINC03882861 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [300030]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [300030]
  • Gas Chromatography

    • Retention Index (Kovats):

      1489 (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: 711013; 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
      1431 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 711013; Active phase: SE-30; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Heintz, M.; Gruselle, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et donnees de retention en chromatographie en phase gaseuse. VI. Alcools et esters methyliques de structures cycliques, Chromatographia, 9(8), 1976, 367-372.) NIST Spectra nist ri
      1449 (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: 711013; 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
      1465 (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: 711013; 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
      1474 (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: 711013; 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
      1486 (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: 711013; 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
      1858 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 711013; Active phase: Carbowax 20M; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Heintz, M.; Gruselle, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et donnees de retention en chromatographie en phase gaseuse. VI. Alcools et esters methyliques de structures cycliques, Chromatographia, 9(8), 1976, 367-372.) NIST Spectra nist ri
      1892 (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: 711013; 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
      1914 (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: 711013; 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
      1937 (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: 711013; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 246.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 98.9±6.0 °C
Index of Refraction: 1.530
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.92
ACD/KOC (pH 5.5): 1201.82
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.92
ACD/KOC (pH 7.4): 1201.82
Polar Surface Area: 26 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 171.8±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0231  (Modified Grain method)
    Subcooled liquid VP: 0.0363 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):  53.99
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -2.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7016
   Biowin6 (MITI Non-Linear Model):   0.6926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0076
 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):  4.84 Pa (0.0363 mm Hg)
  Log Koa (Koawin est  ): 5.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-007 
       Octanol/air (Koa) model:  8.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-005 
       Mackay model           :  4.96E-005 
       Octanol/air (Koa) model:  6.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5261 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  768.7
      Log Koc:  2.886 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.949 (BCF = 88.88)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000192 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.673  hours
    Half-Life from Model Lake :      178.8  hours   (7.448 days)

 Removal In Wastewater Treatment:
    Total removal:              18.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.10  percent
    Total to Air:                7.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.842           13.1         1000       
   Water     13              900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.815           8.1e+003     0          
     Persistence Time: 920 hr

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