ChemSpider 2D Image | (3S,6R)-3-[Bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane | C22H25F2NO2

(3S,6R)-3-[Bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane

  • Molecular FormulaC22H25F2NO2
  • Average mass373.436 Da
  • Monoisotopic mass373.185333 Da
  • ChemSpider ID9603624

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(3S,6R)-3-[Bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane [ACD/IUPAC Name]
(3S,6R)-3-[Bis(4-fluorophényl)méthoxy]-6-méthoxy-8-méthyl-8-azabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
(3S,6R)-3-[Bis(4-fluorphenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane, 3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-, (3S,6R)- [ACD/Index Name]
(3S,6R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-6-methoxy-8-methyl-8-aza-bicyclo[3.2.1]octane
CHEMBL425907
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL425907/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 5.99
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 22.12
ACD/KOC (pH 7.4): 99.56
Polar Surface Area: 22 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 306.7±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-007  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  23.65
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.354 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.363E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -8.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9502
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2879  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2802
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8450
 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):  0.000585 Pa (4.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00513 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8377 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.56E+004
      Log Koc:  4.659 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.261 (BCF = 182.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.178E+007  hours   (1.324E+006 days)
    Half-Life from Model Lake : 3.467E+008  hours   (1.445E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       7.43e-005       2.74         1000       
   Water     4.22            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.21            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

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