ChemSpider 2D Image | EA-3167 | C20H27NO3

EA-3167

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID30995

More details:






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

1-Azabicyclo[2.2.2]oct-3-yl cyclopentyl(hydroxy)phenylacetate [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl-cyclopentyl(hydroxy)phenylacetat [German] [ACD/IUPAC Name]
26758-53-2 [RN]
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, 1-azabicyclo(2.2.2)oct-3-yl ester (9CI)
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, 1-azabicyclo[2.2.2]oct-3-yl ester [ACD/Index Name]
Cyclopentyl(hydroxy)phénylacétate de 1-azabicyclo[2.2.2]oct-3-yle [French] [ACD/IUPAC Name]
EA-3167 [Wiki]
3-Quinuclidinyl phenylcyclopentylglycolate
BENZENEACETIC ACID, A-CYCLOPENTYL-A-HYDROXY-,1-AZABICYCLO[2.2.2]OCT-3-YL ESTER
Cyclopentyl-hydroxy-phenyl-acetic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester
More...

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

BRN 1550422 [DBID]
EA 3167 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 239.8±25.9 °C
Index of Refraction: 1.597
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 5.07
ACD/KOC (pH 7.4): 45.88
Polar Surface Area: 50 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 272.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-009  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  121.7
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  851.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.806E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5038
   Biowin2 (Non-Linear Model)     :   0.5654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1664  (months      )
   Biowin4 (Primary Survey Model) :   3.1648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3145
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6219
 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):  5.72E-006 Pa (4.29E-008 mm Hg)
  Log Koa (Koawin est  ): 10.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.524 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3754 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4273
      Log Koc:  3.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.223E-006  L/mol-sec
  Kb Half-Life at pH 8:    3529.326  years  
  Kb Half-Life at pH 7: 3.529E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.859 (BCF = 72.27)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.856E+005  hours   (3.69E+004 days)
    Half-Life from Model Lake : 9.661E+006  hours   (4.025E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0557          3.99         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.667           1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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