ChemSpider 2D Image | 2-Methyl 3-phenyl 8-azabicyclo[3.2.1]octane-2,3-dicarboxylate | C16H19NO4

2-Methyl 3-phenyl 8-azabicyclo[3.2.1]octane-2,3-dicarboxylate

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID27185

More details:

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

2-Methyl 3-phenyl 8-azabicyclo[3.2.1]octane-2,3-dicarboxylate [ACD/IUPAC Name]
2-Methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2,3-dicarboxylat [German] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2,3-dicarboxylate de 2-méthyle et de 3-phényle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2,3-dicarboxylic acid, 2-methyl 3-phenyl ester [ACD/Index Name]
18717-72-1 [RN]
61585-22-6 [RN]
METHYL 3-(BENZOYLOXY)-8-AZABICYCLO(3.2.1)OCTANE*
Norcocaine [Wiki]

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 200.0±28.7 °C
Index of Refraction: 1.542
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.13
Polar Surface Area: 65 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 239.7±3.0 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-006  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  4901
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2242.2 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 :   2.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.820E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2401
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8867  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7226
   Biowin6 (MITI Non-Linear Model):   0.3995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8163
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00664 Pa (4.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.0349 
       Octanol/air (Koa) model:  0.475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2086 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1490
      Log Koc:  3.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.397E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.719  years  
  Kb Half-Life at pH 7:     157.186  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.624 (BCF = 4.21)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.569E+007  hours   (1.487E+006 days)
    Half-Life from Model Lake : 3.894E+008  hours   (1.622E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000571        5.33         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 677 hr

Click to predict properties on the Chemicalize site


Advertisement