ChemSpider 2D Image | 2-(Diphenylmethyl)-N-[2-(trifluoromethyl)benzyl]quinuclidin-3-amine | C28H29F3N2

2-(Diphenylmethyl)-N-[2-(trifluoromethyl)benzyl]quinuclidin-3-amine

  • Molecular FormulaC28H29F3N2
  • Average mass450.539 Da
  • Monoisotopic mass450.228271 Da
  • ChemSpider ID14440561

More details:

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

1-Azabicyclo[2.2.2]octan-3-amine, 2-(diphenylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
2-(Diphenylmethyl)-N-[2-(trifluormethyl)benzyl]chinuclidin-3-amin [German] [ACD/IUPAC Name]
2-(Diphenylmethyl)-N-[2-(trifluoromethyl)benzyl]quinuclidin-3-amine [ACD/IUPAC Name]
2-(Diphénylméthyl)-N-[2-(trifluorométhyl)benzyl]quinuclidin-3-amine [French] [ACD/IUPAC Name]
135330-43-7 [RN]
2-Benzhydryl-N-(2-(trifluoromethyl)benzyl)quinuclidin-3-amine
3-(2-trifluoromethylbenzylamino)-2-benzhydrylquinuclidine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.6±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 11.19
ACD/KOC (pH 5.5): 22.02
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 74.49
ACD/KOC (pH 7.4): 146.66
Polar Surface Area: 15 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 366.0±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-010  (Modified Grain method)
    Subcooled liquid VP: 3.98E-008 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):  0.03907
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.631E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -8.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2720
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4294  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6198  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4618
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4115
 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):  5.31E-006 Pa (3.98E-008 mm Hg)
  Log Koa (Koawin est  ): 15.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.565 
       Octanol/air (Koa) model:  689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6939 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.319E+008
      Log Koc:  8.521 

 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 = 4.336 (BCF = 2.17e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.115E+007  hours   (1.715E+006 days)
    Half-Life from Model Lake : 4.489E+008  hours   (1.87E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.000841        2.47         1000       
   Water     0.806           4.32e+003    1000       
   Soil      54.3            8.64e+003    1000       
   Sediment  44.9            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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