ChemSpider 2D Image | 2-Adamantanamine | C10H17N

2-Adamantanamine

  • Molecular FormulaC10H17N
  • Average mass151.249 Da
  • Monoisotopic mass151.136093 Da
  • ChemSpider ID23661

More details:

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

13074-39-0 [RN]
2-Adamantanamin [German] [ACD/IUPAC Name]
2-Adamantanamine [ACD/IUPAC Name]
2-Adamantanamine [French] [ACD/IUPAC Name]
2-Adamantanamine (8CI)
2-Adamantylamine
2-Aminoadamantane
Adamantan-2-amine
Tricyclo(3.3.1.1(3,7))decan-2-amine
Tricyclo[3.3.1.13,7]decan-2-amine [ACD/Index Name]
More...

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

JP 60 [DBID]
MFCD00074743 [DBID]
NSC 127842 [DBID]
NSC127842 [DBID]
ZERO/006025 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1085 (estimated with error: 174) NIST Spectra mainlib_333348, replib_123906
      1360 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 200 C; CAS no: 13074390; 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: 13074390; 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
      1362 (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: 13074390; 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
      1310 (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: 13074390; 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: 13074390; 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.) NIST Spectra nist ri

    • Retention Index (Linear):

      1337.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 13074390; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1342.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 13074390; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 226.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 96.5±9.7 °C
Index of Refraction: 1.535
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 147.0±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Modified Grain method)
    Subcooled liquid VP: 0.13 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):  6909
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1252.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.543E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -3.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8294
   Biowin2 (Non-Linear Model)     :   0.8777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8894  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4563
   Biowin6 (MITI Non-Linear Model):   0.1694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6106
 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):  17.3 Pa (0.13 mm Hg)
  Log Koa (Koawin est  ): 5.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  1.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-006 
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  1.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8013 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.2
      Log Koc:  2.634 

 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 = 1.142 (BCF = 13.87)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       87.8  hours   (3.658 days)
    Half-Life from Model Lake :       1061  hours   (44.21 days)

 Removal In Wastewater Treatment:
    Total removal:               3.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.71  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.411           3.68         1000       
   Water     28              360          1000       
   Soil      71.4            720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 431 hr

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