ChemSpider 2D Image | N-Benzyl-2-adamantanamine | C17H23N

N-Benzyl-2-adamantanamine

  • Molecular FormulaC17H23N
  • Average mass241.371 Da
  • Monoisotopic mass241.183044 Da
  • ChemSpider ID37078

More details:

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

2-(N-Benzylamino)adamantane
N-Benzyl-2-adamantanamin [German] [ACD/IUPAC Name]
N-Benzyl-2-adamantanamine [ACD/IUPAC Name]
N-Benzyl-2-adamantanamine [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decan-2-amine, N-(phenylmethyl)- [ACD/Index Name]
39234-37-2 [RN]
52917-74-5 [RN]
AGN-PC-0JKRL2
Bemantane
N-(2-adamantyl)-N-benzylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 358.8±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 177.5±14.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 75.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 1.21
    ACD/KOC (pH 5.5): 5.35
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 7.31
    ACD/KOC (pH 7.4): 32.31
    Polar Surface Area: 12 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 42.4±5.0 dyne/cm
    Molar Volume: 224.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000286 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):  33.88
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1826 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-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.250E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -4.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9146
   Biowin2 (Non-Linear Model)     :   0.9234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3443
 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):  0.0381 Pa (0.000286 mm Hg)
  Log Koa (Koawin est  ): 8.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-005 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00283 
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3326 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.512E+004
      Log Koc:  4.400 

 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 = 2.816 (BCF = 654.6)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      620.4  hours   (25.85 days)
    Half-Life from Model Lake :       6898  hours   (287.4 days)

 Removal In Wastewater Treatment:
    Total removal:              59.68  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.10  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0796          2.05         1000       
   Water     14.8            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  13              8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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