ChemSpider 2D Image | 1-Azabicyclo[2.2.2]oct-3-yl (1S)-1-phenyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate | C23H26N2O2

1-Azabicyclo[2.2.2]oct-3-yl (1S)-1-phenyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC23H26N2O2
  • Average mass362.465 Da
  • Monoisotopic mass362.199432 Da
  • ChemSpider ID391992

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(1S)-1-Phényl-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de 1-azabicyclo[2.2.2]oct-3-yle [French] [ACD/IUPAC Name]
180272-14-4 [RN]
1-Azabicyclo[2.2.2]oct-3-yl (1S)-1-phenyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl-(1S)-1-phenyl-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)- [ACD/Index Name]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, 1-azabicyclo[2.2.2]oct-3-yl ester, (1S)- [ACD/Index Name]
(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid 1-azabicyclo[2.2.2]octan-3-yl ester
(S)-(R)-quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
[(8r)-1-azabicyclo[2.2.2]octan-8-yl] (1s)-1-phenyl-3,4-dihydro-1h-isoquinoline-2-carboxylate (solifenacin)
[242478-37-1] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 505.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.5±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 105.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.99
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 10.53
    ACD/KOC (pH 7.4): 64.69
    Polar Surface Area: 33 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 57.5±5.0 dyne/cm
    Molar Volume: 290.6±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-007 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):  3.198
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.622E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6320
   Biowin2 (Non-Linear Model)     :   0.2737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0438  (months      )
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3428
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6093
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 16.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  2.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0477 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.11E+006
      Log Koc:  6.045 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.875E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.171E+017  years  
  Kb Half-Life at pH 7: 1.171E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.105 (BCF = 1272)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.159E+009  hours   (2.566E+008 days)
    Half-Life from Model Lake : 6.718E+010  hours   (2.799E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       3.81e-006       2.67         1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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