ChemSpider 2D Image | 8-Methyl-3-phenyl-8-azabicyclo[3.2.1]octane | C14H19N

8-Methyl-3-phenyl-8-azabicyclo[3.2.1]octane

  • Molecular FormulaC14H19N
  • Average mass201.307 Da
  • Monoisotopic mass201.151749 Da
  • ChemSpider ID2311655

More details:

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

8-Azabicyclo[3.2.1]octane, 8-methyl-3-phenyl- [ACD/Index Name]
8-Methyl-3-phenyl-8-azabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
8-Methyl-3-phenyl-8-azabicyclo[3.2.1]octane [ACD/IUPAC Name]
8-Méthyl-3-phényl-8-azabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
185099-63-2 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 291.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 118.7±21.2 °C
Index of Refraction: 1.549
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 198.2±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):  287.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    Subcooled liquid VP: 0.0038 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):  532.5
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.362E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6292
   Biowin2 (Non-Linear Model)     :   0.5753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1639
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0598
 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):  0.507 Pa (0.0038 mm Hg)
  Log Koa (Koawin est  ): 7.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-006 
       Octanol/air (Koa) model:  6.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000214 
       Mackay model           :  0.000473 
       Octanol/air (Koa) model:  0.000523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3991 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.43E+004
      Log Koc:  4.155 

 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 = 1.929 (BCF = 84.95)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      353.4  hours   (14.73 days)
    Half-Life from Model Lake :       3975  hours   (165.6 days)

 Removal In Wastewater Treatment:
    Total removal:              11.25  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.204           4.72         1000       
   Water     18.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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