ChemSpider 2D Image | 2-Azabicyclo[2.2.1]heptane | C6H11N

2-Azabicyclo[2.2.1]heptane

  • Molecular FormulaC6H11N
  • Average mass97.158 Da
  • Monoisotopic mass97.089149 Da
  • ChemSpider ID10037945

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,4S)-2-Azabicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
(1R,4S)-2-Azabicyclo[2.2.1]heptane [ACD/IUPAC Name]
(1R,4S)-2-Azabicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
(1R,4S)-2-Aza-bicyclo[2.2.1]heptane
279-24-3 [RN]
2-Azabicyclo[2.2.1]heptane [ACD/Index Name] [ACD/IUPAC Name]
2-Azabicyclo[2.2.1]heptane, (1R,4S)- [ACD/Index Name]
(1S,4R)-2-Azabicyclo[2.2.1]heptane [ACD/IUPAC Name]
(1S,4R)-3-Azabicyclo[2.2.1]heptane
175275-72-6 [RN]
More...

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

MFCD05864542 [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: 144.1±8.0 °C at 760 mmHg
    Vapour Pressure: 5.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.1±3.0 kJ/mol
    Flash Point: 30.6±16.5 °C
    Index of Refraction: 1.486
    Molar Refractivity: 29.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): -1.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 11.5±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 101.2±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.458e+005
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.709E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -3.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.9393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5602
   Biowin6 (MITI Non-Linear Model):   0.5308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6122
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  657 Pa (4.93 mm Hg)
  Log Koa (Koawin est  ): 4.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-009 
       Octanol/air (Koa) model:  7.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-007 
       Mackay model           :  3.65E-007 
       Octanol/air (Koa) model:  5.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8843 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.65E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.9
      Log Koc:  2.209 

 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 = 0.130 (BCF = 1.349)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.72  hours   (2.447 days)
    Half-Life from Model Lake :      723.2  hours   (30.13 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            9.21         1000       
   Water     43.4            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 341 hr

    Click to predict properties on the Chemicalize site


    Advertisement