ChemSpider 2D Image | Methyl (1S,2R,3R,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C23H25F2NO3

Methyl (1S,2R,3R,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC23H25F2NO3
  • Average mass401.446 Da
  • Monoisotopic mass401.180237 Da
  • ChemSpider ID8494324

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,3R,5R)-3-[Bis(4-fluorophényl)méthoxy]-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-[bis(4-fluorophenyl)methoxy]-8-methyl-, methyl ester, (1S,2R,3R,5R)- [ACD/Index Name]
Methyl (1S,2R,3R,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2R,3R,5R)-3-[bis(4-fluorphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.6±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 8.82
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 34.25
ACD/KOC (pH 7.4): 130.63
Polar Surface Area: 39 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 319.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  8.708
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7431 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 :   7.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4420
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3749  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0213
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4159
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 13.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1685 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.281E+005
      Log Koc:  5.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.496 (BCF = 313.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+008  hours   (6.751E+006 days)
    Half-Life from Model Lake : 1.768E+009  hours   (7.365E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       2.43e-005       3.12         1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.48            3.89e+004    0          
     Persistence Time: 8.24e+003 hr

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