ChemSpider 2D Image | Methyl (2S,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C16H19Cl2NO2

Methyl (2S,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC16H19Cl2NO2
  • Average mass328.234 Da
  • Monoisotopic mass327.079285 Da
  • ChemSpider ID8172162
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(2S,3S)-3-(3,4-Dichlorophényl)-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(3,4-dichlorophenyl)-8-methyl-, methyl ester, (2S,3S)- [ACD/Index Name]
Methyl (2S,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3S)-3-(3,4-dichlorphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
(2S,3S)-3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
(2S,3S)-methyl 3-(3,4-dichlorophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate
3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CHEMBL42553

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

Density: 1.3±0.1 g/cm3
Boiling Point: 400.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 196.0±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.89
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 3.81
ACD/KOC (pH 7.4): 21.67
Polar Surface Area: 30 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 259.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  23.38
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9802 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 :   3.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.288E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -6.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2500
   Biowin2 (Non-Linear Model)     :   0.0373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8712  (months      )
   Biowin4 (Primary Survey Model) :   2.9159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1191
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6400
 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):  0.00357 Pa (2.68E-005 mm Hg)
  Log Koa (Koawin est  ): 11.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.0287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0294 
       Mackay model           :  0.0629 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4377 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.87E+004
      Log Koc:  4.272 

 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 = 2.511 (BCF = 324.6)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.433E+005  hours   (1.43E+004 days)
    Half-Life from Model Lake : 3.745E+006  hours   (1.56E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.0132          5.09         1000       
   Water     8.73            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  3.95            1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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