ChemSpider 2D Image | Methyl (2S,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C16H21NO2

Methyl (2S,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID8199338

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S,3S)-8-Méthyl-3-phényl-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-phenyl-, methyl ester, (2S,3S)- [ACD/Index Name]
Methyl (2S,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 350.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 121.3±18.8 °C
Index of Refraction: 1.540
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.99
Polar Surface Area: 30 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 235.8±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  739.5
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.7 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 :   5.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -6.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7758
   Biowin2 (Non-Linear Model)     :   0.9723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3281
   Biowin6 (MITI Non-Linear Model):   0.1060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8081
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1135 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6984
      Log Koc:  3.844 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.146E-006  L/mol-sec
  Kb Half-Life at pH 8:    6980.589  years  
  Kb Half-Life at pH 7: 6.981E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.519 (BCF = 33.02)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.675E+005  hours   (6978 days)
    Half-Life from Model Lake : 1.827E+006  hours   (7.613E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.0362          4.74         1000       
   Water     14.5            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.254           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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