ChemSpider 2D Image | 1-Adamantyldimethylamine | C12H21N

1-Adamantyldimethylamine

  • Molecular FormulaC12H21N
  • Average mass179.302 Da
  • Monoisotopic mass179.167404 Da
  • ChemSpider ID18354

More details:






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

(Dimethylamino)adamantane
1-Adamantyldimethylamine
3717-40-6 [RN]
Adamantyl N,N-dimethylamine
N,N-Dimethyl-1-adamantanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-adamantanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-adamantanamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-1-adamantylamine
N,N-Dimethyltricyclo(3.3.1.1(sup 3,7))decan-1-amine
Tricyclo(3.3.1.1(sup 3,7))decan-1-amine, N,N-dimethyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211725 [DBID]
AIDS-211725 [DBID]
BRN 2075898 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1103 (estimated with error: 174) NIST Spectra mainlib_7345
      1475 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 200 C; CAS no: 3717406; 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: 3717406; 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
      1470 (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: 3717406; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 236.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 88.2±15.3 °C
Index of Refraction: 1.529
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.20
Polar Surface Area: 3 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 35.8±5.0 dyne/cm
Molar Volume: 179.3±5.0 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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0985  (Modified Grain method)
    Subcooled liquid VP: 0.12 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):  1259
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  474.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -2.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2730
   Biowin2 (Non-Linear Model)     :   0.0298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1476  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3180
   Biowin6 (MITI Non-Linear Model):   0.1169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3339
 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):  16 Pa (0.12 mm Hg)
  Log Koa (Koawin est  ): 5.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  1.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-006 
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  1.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8381 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  688.9
      Log Koc:  2.838 

 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 = 1.691 (BCF = 49.12)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.92  hours
    Half-Life from Model Lake :      340.5  hours   (14.19 days)

 Removal In Wastewater Treatment:
    Total removal:               8.68  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.53  percent
    Total to Air:                2.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.169           2.92         1000       
   Water     17.1            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.498           8.1e+003     0          
     Persistence Time: 963 hr




                    

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