ChemSpider 2D Image | 1-Azabicyclo[2.2.2]oct-2-yl(3,4-dihydro-2(1H)-isoquinolinyl)methanone | C17H22N2O

1-Azabicyclo[2.2.2]oct-2-yl(3,4-dihydro-2(1H)-isoquinolinyl)methanone

  • Molecular FormulaC17H22N2O
  • Average mass270.369 Da
  • Monoisotopic mass270.173218 Da
  • ChemSpider ID4955414

More details:

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

1-Azabicyclo[2.2.2]oct-2-yl(3,4-dihydro-2(1H)-isochinolinyl)methanon [German] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-2-yl(3,4-dihydro-2(1H)-isoquinoléinyl)méthanone [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-2-yl(3,4-dihydro-2(1H)-isoquinolinyl)methanone [ACD/IUPAC Name]
Isoquinoline, 2-(1-azabicyclo(2.2.2)oct-2-ylcarbonyl)-1,2,3,4-tetrahydro-, (±)-
Methanone, 1-azabicyclo[2.2.2]oct-2-yl(3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]
54525-54-1 [RN]
DL-N-(2-Quinuclidinoyl)-1,2,3,4-tetrahydroisoquinoline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 204.5±21.1 °C
Index of Refraction: 1.624
Molar Refractivity: 79.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 16.00
Polar Surface Area: 24 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 224.8±5.0 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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-005 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):  66.11
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1738.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.159E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -9.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6784
   Biowin2 (Non-Linear Model)     :   0.5535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2178  (months      )
   Biowin4 (Primary Survey Model) :   3.3065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0143
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9587
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 12.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5196 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.554E+004
      Log Koc:  4.407 

 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 = 1.499 (BCF = 31.58)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.58E+007  hours   (3.159E+006 days)
    Half-Life from Model Lake :  8.27E+008  hours   (3.446E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       7.21e-005       3            1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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