ChemSpider 2D Image | 2-Benzyl-2-azabicyclo[2.2.1]hept-5-ene | C13H15N

2-Benzyl-2-azabicyclo[2.2.1]hept-5-ene

  • Molecular FormulaC13H15N
  • Average mass185.265 Da
  • Monoisotopic mass185.120453 Da
  • ChemSpider ID2062406

More details:

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

2-Azabicyclo[2.2.1]hept-5-ene, 2-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-2-azabicyclo[2.2.1]hept-5-en [German] [ACD/IUPAC Name]
2-Benzyl-2-azabicyclo[2.2.1]hept-5-ene [ACD/IUPAC Name]
2-Benzyl-2-azabicyclo[2.2.1]hept-5-ène [French] [ACD/IUPAC Name]
112375-05-0 [RN]
150851-98-2 [RN]
2-Azabicyclo[2.2.1]hept-5-ene,2-(phenylmethyl)-
2-benzyl-2-Aza-bicyclo[2.2.1]hept-5-ene
2-BENZYL-2-AZABICYCLO[2.2.1]HEPT-5-ENE[112375-05-0]
5-benzyl-5-azabicyclo[2.2.1]hept-2-ene
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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: 274.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 109.5±15.6 °C
    Index of Refraction: 1.608
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 2.74
    ACD/KOC (pH 7.4): 28.94
    Polar Surface Area: 3 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 167.9±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00289  (Modified Grain method)
    Subcooled liquid VP: 0.00662 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):  2225
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.166E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -4.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5822
   Biowin2 (Non-Linear Model)     :   0.4885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1382
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8132
 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):  0.883 Pa (0.00662 mm Hg)
  Log Koa (Koawin est  ): 6.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-006 
       Octanol/air (Koa) model:  2.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  0.000185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6397 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8475
      Log Koc:  3.928 

 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 = 1.442 (BCF = 27.67)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        509  hours   (21.21 days)
    Half-Life from Model Lake :       5667  hours   (236.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.28  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0457          0.916        1000       
   Water     20.9            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.296           8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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