ChemSpider 2D Image | 2-(Adamantan-1-yl)ethanamine | C12H21N

2-(Adamantan-1-yl)ethanamine

  • Molecular FormulaC12H21N
  • Average mass179.302 Da
  • Monoisotopic mass179.167404 Da
  • ChemSpider ID57818

More details:

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

2-(Adamantan-1-yl)ethanamin [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)ethanamine [ACD/IUPAC Name]
2-(Adamantan-1-yl)éthanamine [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-ethanamine [ACD/Index Name]
[2-(1-adamantyl)ethyl]amine
1-(2-Aminoethyl)adamantane
13392-28-4 [RN]
1-adamantaneethanamine
1-Adamantanethylamine
1-C-Ethylaminoadamantane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211766 [DBID]
AIDS-211766 [DBID]
D 174 [DBID]
D174 [DBID]
D-174 [DBID]
Enamine_005504 [DBID]
EU-0053109 [DBID]
MFCD00233047 [DBID]
ZERO/001762 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 248.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 99.4±13.3 °C
    Index of Refraction: 1.539
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.93
    Polar Surface Area: 26 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 175.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0129  (Modified Grain method)
    Subcooled liquid VP: 0.0254 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):  691.2
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.403E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6321
   Biowin2 (Non-Linear Model)     :   0.4624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5341
   Biowin6 (MITI Non-Linear Model):   0.3438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1294
 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):  3.39 Pa (0.0254 mm Hg)
  Log Koa (Koawin est  ): 6.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-007 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.2E-005 
       Mackay model           :  7.09E-005 
       Octanol/air (Koa) model:  8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4056 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7027
      Log Koc:  3.847 

 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 = 1.926 (BCF = 84.36)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      904.6  hours   (37.69 days)
    Half-Life from Model Lake :       9981  hours   (415.9 days)

 Removal In Wastewater Treatment:
    Total removal:              11.18  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           4.9          1000       
   Water     18.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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