ChemSpider 2D Image | 3-[9-Methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenyl propionate | C26H33NO3

3-[9-Methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenyl propionate

  • Molecular FormulaC26H33NO3
  • Average mass407.545 Da
  • Monoisotopic mass407.246033 Da
  • ChemSpider ID112996

More details:

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

3-[9-Methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenyl propionate [ACD/IUPAC Name]
3-[9-Methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenylpropionat [German] [ACD/IUPAC Name]
Phenol, 3-[9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]-, propanoate (ester) [ACD/Index Name]
Propionate de 3-[9-méthoxy-3-(2-phényléthyl)-3-azabicyclo[3.3.1]non-9-yl]phényle [French] [ACD/IUPAC Name]
3-(β-Phenylethyl)-9β-methoxy-9α-(m-propionoxyphenyl)-3-azabicyclo(3,3,1)nonane
3-[9-METHOXY-3-(2-PHENYLETHYL)-3-AZABICYCLO[3.3.1]NON-9-YL]PHENYL PROPANOATE
6329-09-5 [RN]
99451-04-4 [RN]
Phenol, 3-(9-methoxy-3-(2-phenylethyl)-3-azabicyclo(3.3.1)non-9-yl)-, propanoate (ester), syn-

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

P 7548 [DBID]
P-7548 [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: 523.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 4.04
ACD/KOC (pH 5.5): 13.58
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 86.38
ACD/KOC (pH 7.4): 290.23
Polar Surface Area: 39 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 357.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-010  (Modified Grain method)
    Subcooled liquid VP: 7.56E-008 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):  1.083
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30851 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 :   6.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.734E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -8.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1739
   Biowin2 (Non-Linear Model)     :   0.0242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9103  (months      )
   Biowin4 (Primary Survey Model) :   2.9739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0691
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0492
 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):  1.01E-005 Pa (7.56E-008 mm Hg)
  Log Koa (Koawin est  ): 13.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.5471 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.937E+005
      Log Koc:  5.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.507E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.429  days   
  Kb Half-Life at pH 7:      94.294  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.278 (BCF = 1898)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+007  hours   (7.83E+005 days)
    Half-Life from Model Lake :  2.05E+008  hours   (8.542E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00347         1.91         1000       
   Water     5.67            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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