ChemSpider 2D Image | (1R,3E,5S)-3-{2-[Bis(4-fluorophenyl)methoxy]ethylidene}-8-methyl-8-azabicyclo[3.2.1]octane | C23H25F2NO

(1R,3E,5S)-3-{2-[Bis(4-fluorophenyl)methoxy]ethylidene}-8-methyl-8-azabicyclo[3.2.1]octane

  • Molecular FormulaC23H25F2NO
  • Average mass369.448 Da
  • Monoisotopic mass369.190430 Da
  • ChemSpider ID9178357

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3E,5S)-3-{2-[Bis(4-fluorophenyl)methoxy]ethylidene}-8-methyl-8-azabicyclo[3.2.1]octane [ACD/IUPAC Name]
(1R,3E,5S)-3-{2-[Bis(4-fluorophényl)méthoxy]éthylidène}-8-méthyl-8-azabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
(1R,3E,5S)-3-{2-[Bis(4-fluorphenyl)methoxy]ethyliden}-8-methyl-8-azabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane, 3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-, (1R,3E,5S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.7±27.3 °C
Index of Refraction: 1.598
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 5.16
ACD/KOC (pH 5.5): 14.85
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 9.29
ACD/KOC (pH 7.4): 26.74
Polar Surface Area: 12 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 307.0±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.8236
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99607 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.965E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -6.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6009
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3054  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2198
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7546
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  0.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.6194 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.924E+005
      Log Koc:  5.951 

 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 = 3.597 (BCF = 3957)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+005  hours   (8419 days)
    Half-Life from Model Lake : 2.204E+006  hours   (9.185E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.00222         0.46         1000       
   Water     2.38            4.32e+003    1000       
   Soil      59.5            8.64e+003    1000       
   Sediment  38.1            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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