ChemSpider 2D Image | 1-(Adamantan-1-yl)-N-(3-pyridinylmethyl)ethanamine | C18H26N2

1-(Adamantan-1-yl)-N-(3-pyridinylmethyl)ethanamine

  • Molecular FormulaC18H26N2
  • Average mass270.412 Da
  • Monoisotopic mass270.209595 Da
  • ChemSpider ID2400625

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

1-(Adamantan-1-yl)-N-(3-pyridinylmethyl)ethanamin [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-N-(3-pyridinylmethyl)ethanamine [ACD/IUPAC Name]
1-(Adamantan-1-yl)-N-(3-pyridinylméthyl)éthanamine [French] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-N-(pyridin-3-ylmethyl)ethanamine
3-Pyridinemethanamine, N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
(1-Adamantan-1-yl-ethyl)-pyridin-3-ylmethyl-amine
(1-ADAMANTAN-1-YL-ETHYL)-PYRIDIN-3-YL-METHYL-AMINE
(adamantanylethyl)(3-pyridylmethyl)amine
[1-(1-adamantyl)ethyl](pyridin-3-ylmethyl)amine
1-(1-adamantyl)-N-(pyridin-3-ylmethyl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03714695 [DBID]
ChemDiv3_006148 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 390.4±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.9±20.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.58
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 29.48
    ACD/KOC (pH 7.4): 178.30
    Polar Surface Area: 25 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 249.1±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  1514
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -6.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4341
   Biowin2 (Non-Linear Model)     :   0.0438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1997  (months      )
   Biowin4 (Primary Survey Model) :   3.3287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0577
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0840
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 10.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.0165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2731 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.554E+005
      Log Koc:  5.551 

 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 = 2.354 (BCF = 225.9)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.832E+005  hours   (1.18E+004 days)
    Half-Life from Model Lake : 3.089E+006  hours   (1.287E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0127          2.25         1000       
   Water     9.54            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  2.66            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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