ChemSpider 2D Image | 5882 | C17H23NO2

5882

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID19969918
  • 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 3,5-dimethylbenzoate [ACD/IUPAC Name]
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-3,5-dimethylbenzoat [German] [ACD/IUPAC Name]
3,5-Diméthylbenzoate de (3-endo)-8-méthyl-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
5882
85181-40-4 [RN]
Benzoic acid, 3,5-dimethyl-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester [ACD/Index Name]
Tropanserin
tropanserina
tropanserine
tropanserinum
More...

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

04B48I6VHR [DBID]
CHEBI:64142 [DBID]
MDL 72222 [DBID]
MDL 72422 [DBID]
NCGC00024703-01 [DBID]
Tocris-0641 [DBID]
UNII:04B48I6VHR [DBID]
UNII-04B48I6VHR [DBID]
  • Miscellaneous
    • Chemical Class:

      A tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. ChEBI CHEBI:64142

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

Density: 1.1±0.1 g/cm3
Boiling Point: 383.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 131.8±18.8 °C
Index of Refraction: 1.565
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.53
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 14.86
Polar Surface Area: 30 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 243.5±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    Subcooled liquid VP: 9.21E-005 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):  101.8
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.911 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 :   1.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.675E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6957
   Biowin2 (Non-Linear Model)     :   0.8945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3820
   Biowin6 (MITI Non-Linear Model):   0.0990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5380
 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):  0.0123 Pa (9.21E-005 mm Hg)
  Log Koa (Koawin est  ): 9.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  0.00225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00875 
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4074 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.015E+004
      Log Koc:  4.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.368E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.092  years  
  Kb Half-Life at pH 7:      40.916  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.224 (BCF = 167.4)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.762E+004  hours   (2401 days)
    Half-Life from Model Lake : 6.288E+005  hours   (2.62E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0735          4.47         1000       
   Water     13.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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