ChemSpider 2D Image | 8-[(2-Fluorophenyl)(phenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol | C26H26FNO

8-[(2-Fluorophenyl)(phenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol

  • Molecular FormulaC26H26FNO
  • Average mass387.489 Da
  • Monoisotopic mass387.199829 Da
  • ChemSpider ID8469057

More details:

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

8-[(2-Fluorophenyl)(phenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol [ACD/IUPAC Name]
8-[(2-Fluorophényl)(phényl)méthyl]-3-phényl-8-azabicyclo[3.2.1]octan-3-ol [French] [ACD/IUPAC Name]
8-[(2-Fluorphenyl)(phenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol [German] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octan-3-ol, 8-[(2-fluorophenyl)phenylmethyl]-3-phenyl- [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: 521.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 269.4±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 14.32
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 140.88
ACD/KOC (pH 7.4): 726.25
Polar Surface Area: 23 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 320.0±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-012  (Modified Grain method)
    Subcooled liquid VP: 6.41E-010 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):  0.8185
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.058E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -10.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3799
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5130  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2314
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8407
 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):  8.55E-008 Pa (6.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.1 
       Octanol/air (Koa) model:  2.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5211 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.812E+006
      Log Koc:  6.258 

 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 = 3.500 (BCF = 3163)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+009  hours   (7.309E+007 days)
    Half-Life from Model Lake : 1.914E+010  hours   (7.974E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.00141         3.15         1000       
   Water     2.12            4.32e+003    1000       
   Soil      71.3            8.64e+003    1000       
   Sediment  26.6            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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