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Search term: MF = 'C_{7}H_{13}N'

ChemSpider 2D Image | 2-Azabicyclo(2.2.2)octane | C7H13N

2-Azabicyclo(2.2.2)octane

  • Molecular FormulaC7H13N
  • Average mass111.185 Da
  • Monoisotopic mass111.104797 Da
  • ChemSpider ID8881

More details:






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

2-Azabicyclo(2.2.2)octane
2-Azabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
2-Azabicyclo[2.2.2]octane [ACD/Index Name] [ACD/IUPAC Name]
2-Azabicyclo[2.2.2]octane [French] [ACD/Index Name] [ACD/IUPAC Name]
??3-azabicyclo[2.2.2]octane
[280-38-6]
280-38-6 [RN]
2-Aza-bicyclo[2.2.2]octane
2-Azabicyclo[2.2.2]octane hydrochloride
2-AZABICYCLO[2.2.2]OCTANE|2-AZABICYCLO[2.2.2]OCTANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0103113 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 168.9±8.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 47.5±16.5 °C
Index of Refraction: 1.478
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 119.0±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.02e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -3.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5382
   Biowin6 (MITI Non-Linear Model):   0.4887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4922
 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):  213 Pa (1.6 mm Hg)
  Log Koa (Koawin est  ): 4.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-008 
       Octanol/air (Koa) model:  1.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-007 
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  1.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2420 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298.6
      Log Koc:  2.475 

 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 = 0.508 (BCF = 3.222)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.49  hours   (1.979 days)
    Half-Life from Model Lake :      606.5  hours   (25.27 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.688           4.82         1000       
   Water     37.7            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0932          3.24e+003    0          
     Persistence Time: 363 hr




                    

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