ChemSpider 2D Image | 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl atropate | C17H21NO2

8-Methyl-8-azabicyclo[3.2.1]oct-3-yl atropate

  • Molecular FormulaC17H21NO2
  • Average mass271.354 Da
  • Monoisotopic mass271.157227 Da
  • ChemSpider ID58243

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

8-Methyl-8-azabicyclo[3.2.1]oct-3-yl atropate [ACD/IUPAC Name]
8-Methyl-8-azabicyclo[3.2.1]oct-3-ylatropat [German] [ACD/IUPAC Name]
Atropate de 8-méthyl-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methylene-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester [ACD/Index Name]
Benzeneacetic acid, α-methylene-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-
Propenoic acid, 2-phenyl-, 8-methyl-8-azabicyclo[3.2.1]octan-3-yl ester
500-55-0 [RN]
1-α-5Hα-Tropan-3α-ol, atropate (ester)
1αH, 5αH-Tropan-3α-ol, atropate (ester), hydrobromide
1-α-H,5-α-H-Tropan-3-α-ol, atropate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0085429 [DBID]
C10843 [DBID]
NSC41796 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2042 (estimated with error: 89) NIST Spectra mainlib_289447, mainlib_119260
    • Retention Index (Normal Alkane):

      2028 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 300 C; Start time: 3 min; CAS no: 500550; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Zayed, R.; Wink, M., Induction of tropane alkaloid formation in transformed root cultures of Brugmansia suaveolens (Solanaceae), Z. Naturforsch. C:, 59(11-12), 2004, 863-867.) NIST Spectra nist ri
      2050 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 500550; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 136.5±18.8 °C
Index of Refraction: 1.572
Molar Refractivity: 78.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.71
Polar Surface Area: 30 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 239.6±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-005  (Modified Grain method)
    MP  (exp database):  62 deg C
    Subcooled liquid VP: 0.000115 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):  244
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.095 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.595E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -7.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7154
   Biowin2 (Non-Linear Model)     :   0.9433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3339
   Biowin6 (MITI Non-Linear Model):   0.0782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9142
 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):  0.0153 Pa (0.000115 mm Hg)
  Log Koa (Koawin est  ): 10.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.00853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00702 
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3573 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.799 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.18E+004
      Log Koc:  4.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.162E-004  L/mol-sec
  Kb Half-Life at pH 8:      26.909  years  
  Kb Half-Life at pH 7:     269.086  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.892 (BCF = 77.95)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.845E+005  hours   (2.436E+004 days)
    Half-Life from Model Lake : 6.377E+006  hours   (2.657E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0112          2.82         1000       
   Water     12.4            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.662           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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