ChemSpider 2D Image | Cocaethylene | C18H23NO4

Cocaethylene

  • Molecular FormulaC18H23NO4
  • Average mass317.379 Da
  • Monoisotopic mass317.162720 Da
  • ChemSpider ID559082
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2R,3S,5S)-3-(Benzoyloxy)-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
[1R-(exo,exo)]-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylicAcid Ethyl Ester
0-22-00-00209 [Beilstein]
200-835-2 [EINECS]
529-38-4 [RN]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, (1R,2R,3S,5S)- [ACD/Index Name]
benzoylecgonine ethyl ester
CL5602980
Cocaethylene [Wiki]
Ecgonine ethyl ester benzoate
More...

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

BRN 6117763 [DBID]
C0932_SIGMA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 408.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.0±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 28.05
Polar Surface Area: 56 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 264.3±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-006  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  528.3
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.22 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 :   4.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.265E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -8.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5708
   Biowin6 (MITI Non-Linear Model):   0.2102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4894
 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):  0.00465 Pa (3.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  0.063 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4701 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3485
      Log Koc:  3.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.018E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.466  years  
  Kb Half-Life at pH 7:      54.660  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.349 (BCF = 22.32)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.392E+007  hours   (9.968E+005 days)
    Half-Life from Model Lake :  2.61E+008  hours   (1.087E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000358        4.71         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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