ChemSpider 2D Image | N-Ethyl-1-adamantanamine | C12H21N

N-Ethyl-1-adamantanamine

  • Molecular FormulaC12H21N
  • Average mass179.302 Da
  • Monoisotopic mass179.167404 Da
  • ChemSpider ID18356

More details:

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

3717-44-0 [RN]
Adamantan-1-yl-ethyl-amine
N-Ethyl-1-adamantanamin [German] [ACD/IUPAC Name]
N-Ethyl-1-adamantanamine [ACD/IUPAC Name]
N-Éthyl-1-adamantanamine [French] [ACD/IUPAC Name]
N-Ethyladamantan-1-amine
N-Ethyltricyclo[3.3.1.13,7]decan-1-amine
Tricyclo[3.3.1.13,7]decan-1-amine, N-ethyl- [ACD/Index Name]
1-Adamantanamine, N-ethyl-
1-Ethylaminoadamantane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211704 [DBID]
AIDS-211704 [DBID]
BRN 2350692 [DBID]
Enamine_005110 [DBID]
NSC527916 [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: 242.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 94.7±15.8 °C
    Index of Refraction: 1.522
    Molar Refractivity: 55.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 35.5±5.0 dyne/cm
    Molar Volume: 180.5±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0368  (Modified Grain method)
    Subcooled liquid VP: 0.0518 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):  726.3
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  428.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -3.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.395
      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)    :   0.4851
   Biowin6 (MITI Non-Linear Model):   0.2580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0238
 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):  6.91 Pa (0.0518 mm Hg)
  Log Koa (Koawin est  ): 6.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-007 
       Octanol/air (Koa) model:  6.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-005 
       Mackay model           :  3.47E-005 
       Octanol/air (Koa) model:  4.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1620 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1059
      Log Koc:  3.025 

 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 = 1.907 (BCF = 80.68)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.76  hours   (1.407 days)
    Half-Life from Model Lake :      480.6  hours   (20.03 days)

 Removal In Wastewater Treatment:
    Total removal:              11.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.53  percent
    Total to Air:                1.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           2.82         1000       
   Water     16.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.945           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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