ChemSpider 2D Image | Benzoyl-y-tropeine | C15H19NO2

Benzoyl-y-tropeine

  • Molecular FormulaC15H19NO2
  • Average mass245.317 Da
  • Monoisotopic mass245.141586 Da
  • ChemSpider ID10377

More details:

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

1aH,5aH-Tropan-3b-ol Benzoate
208-662-4 [EINECS]
537-26-8 [RN]
8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, benzoate (ester) [ACD/Index Name]
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl benzoate [ACD/IUPAC Name]
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 8-méthyl-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
Benzoic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
Benzoyl-y-tropeine
exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol Benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01059527 [DBID]
BRN 0084408 [DBID]
C10848 [DBID]
C11381 [DBID]
ChemDiv2_000862 [DBID]
NSC241194 [DBID]
NSC76018 [DBID]
NSC94260 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1876 (estimated with error: 89) NIST Spectra mainlib_246403, replib_125808, replib_312931, replib_335399
      1940 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 537268; Active phase: SE-30; Substrate: Anakrom ABS; Data type: Kovats RI; Authors: Mari, F.; Bertol, E.; Tosti, M., Benzoyltropeine, an unusual substance in street heroin samples, Bull. Narc., 1, 1984, 59-67.) NIST Spectra nist ri
      1974 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 537268; Active phase: SE-30; Substrate: Anakrom ABS; Data type: Kovats RI; Authors: Mari, F.; Bertol, E.; Tosti, M., Benzoyltropeine, an unusual substance in street heroin samples, Bull. Narc., 1, 1984, 59-67.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1960 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5 min at 80 C; 80-160 C at 25 deg/min; hold at 160 C for 1 min; 160-275 C at 4 deg/min; hold at 275 C for 5 min; CAS no: 537268; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moore, J.M.; Casale, J.F., Lesser alkaloids of cocaine-bearing plants. Part 1: Nicotinoyl-,2'-pyrroloyl and 2'- and 3'-furanoylecgonine methyl ester-isolation and mass spectral characterization of four new alkaloids of South American Erythroxylum coca Var. coca, J. Forensic Sci., 42(2), 1997, 246-255.) NIST Spectra nist ri
      1930 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 537268; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1950 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 537268; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1952 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 537268; 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

    • Retention Index (Linear):

      1965 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 537268; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 339.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 122.3±16.8 °C
Index of Refraction: 1.575
Molar Refractivity: 70.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.88
Polar Surface Area: 30 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 211.9±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000202  (Modified Grain method)
    MP  (exp database):  49 deg C
    Subcooled liquid VP: 0.000335 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):  1259
       log Kow used: 2.70 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1700 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  715.17 mg/L
    Wat Sol (Exper. database match) =  1700.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.179E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7278
   Biowin2 (Non-Linear Model)     :   0.9601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3989
   Biowin6 (MITI Non-Linear Model):   0.1453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7672
 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):  0.0447 Pa (0.000335 mm Hg)
  Log Koa (Koawin est  ): 8.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-005 
       Octanol/air (Koa) model:  0.000218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00242 
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  0.0172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3117 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3870
      Log Koc:  3.588 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.590E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.290  years  
  Kb Half-Life at pH 7:      22.903  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.381 (BCF = 24.04)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.645E+004  hours   (2769 days)
    Half-Life from Model Lake : 7.251E+005  hours   (3.021E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.0729          4.81         1000       
   Water     16.7            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.201           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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