ChemSpider 2D Image | 3-[(1R,5S)-9-Methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenyl 3-cyclopentylpropanoate | C31H41NO3

3-[(1R,5S)-9-Methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenyl 3-cyclopentylpropanoate

  • Molecular FormulaC31H41NO3
  • Average mass475.662 Da
  • Monoisotopic mass475.308655 Da
  • ChemSpider ID112180

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-[(1R,5S)-9-Methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenyl 3-cyclopentylpropanoate [ACD/IUPAC Name]
3-[(1R,5S)-9-Methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenyl-3-cyclopentylpropanoat [German] [ACD/IUPAC Name]
3-Cyclopentylpropanoate de 3-[(1R,5S)-9-méthoxy-3-(2-phényléthyl)-3-azabicyclo[3.3.1]non-9-yl]phényle [French] [ACD/IUPAC Name]
Cyclopentanepropanoic acid, 3-[(1R,5S)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenyl ester [ACD/Index Name]
135052-76-5 [RN]
3-(β-Phenylethyl)-9β-methoxy-9-α-(m-(1-cyclopentyl-propionoxyphenyl))-3-azabicyclo(3,3,1)nonane
Cyclopentanepropanoic acid, 3-(9-methoxy-3-(2-phenylethyl)-3-azabicyclo(3.3.1)non-9-yl)phenyl ester, syn-

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

P 7618 [DBID]
P-7618 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 588.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.7±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 96.44
ACD/KOC (pH 5.5): 131.37
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 2039.43
ACD/KOC (pH 7.4): 2778.16
Polar Surface Area: 39 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 419.7±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-009 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):  0.004654
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030816 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 :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1415
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7598  (months      )
   Biowin4 (Primary Survey Model) :   2.8756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0068
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3842
 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):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  1.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7873 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.406E+006
      Log Koc:  6.807 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.226E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.349  days   
  Kb Half-Life at pH 7:     153.491  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.212 (BCF = 1.63e+004)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+007  hours   (4.667E+005 days)
    Half-Life from Model Lake : 1.222E+008  hours   (5.091E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0152          1.81         1000       
   Water     1.42            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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