ChemSpider 2D Image | Tropacine | C22H25NO2

Tropacine

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID16736070
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl diphenylacetate [ACD/IUPAC Name]
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-diphenylacetat [German] [ACD/IUPAC Name]
1aH,5aH-Tropan-3a-ol Diphenylacetate
2PHN0YP48U
3a-Tropanyl Diphenylacetate
6878-98-4 [RN]
Benzeneacetic acid, α-phenyl-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester [ACD/Index Name]
Diphénylacétate de (3-endo)-8-méthyl-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
Diphenylacetic Acid 3a-Tropanyl Ester
endo-a-Phenylbenzeneacetic Acid 8-Methyl-8-azabicyclo[3.2.1]oct-3yl Ester
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 142.0±19.6 °C
Index of Refraction: 1.606
Molar Refractivity: 99.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.35
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 17.59
Polar Surface Area: 30 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 287.9±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.39E-006 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):  9.294
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3112 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 :   4.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.692E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -7.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1622
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1075
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  0.514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3875 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.752E+005
      Log Koc:  5.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.831E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.234  years  
  Kb Half-Life at pH 7:      22.340  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.834 (BCF = 682.1)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.362E+006  hours   (9.841E+004 days)
    Half-Life from Model Lake : 2.577E+007  hours   (1.074E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.00423         4.18         1000       
   Water     9.89            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.1             8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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