ChemSpider 2D Image | 8-Benzyl-8-azabicyclo[3.2.1]octan-3-amine | C14H20N2

8-Benzyl-8-azabicyclo[3.2.1]octan-3-amine

  • Molecular FormulaC14H20N2
  • Average mass216.322 Da
  • Monoisotopic mass216.162643 Da
  • ChemSpider ID10675702

More details:

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

(8-Benzyl-8-azabicyclo[3.2.1]oct-3-yl)amine
3-Amino-8-aza-8-benzylbicyclo[3.2.1]octane
3-AMINO-8-BENZYL-8-AZABICYCLO[3.2.1]OCTANE
76272-36-1 [RN]
8-(Phenylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
8-Azabicyclo[3.2.1]octan-3-amine, 8-(phenylmethyl)- [ACD/Index Name]
8-Benzyl-8-azabicyclo[3.2.1]octan-3-amin [German] [ACD/IUPAC Name]
8-Benzyl-8-azabicyclo[3.2.1]octan-3-amine [ACD/IUPAC Name]
8-Benzyl-8-azabicyclo[3.2.1]octan-3-amine [French] [ACD/IUPAC Name]
96901-92-7 [RN]
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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: 317.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 133.4±21.1 °C
Index of Refraction: 1.581
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 199.9±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000508 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):  8026
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7064.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.6509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1186
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6895
 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):  0.0677 Pa (0.000508 mm Hg)
  Log Koa (Koawin est  ): 9.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-005 
       Octanol/air (Koa) model:  0.00215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4004 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.942E+004
      Log Koc:  4.288 

 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 = 0.796 (BCF = 6.259)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.544E+006  hours   (1.477E+005 days)
    Half-Life from Model Lake : 3.866E+007  hours   (1.611E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00235         2.39         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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