ChemSpider 2D Image | (2E)-2-[4-(Trifluoromethyl)benzylidene]-1-azabicyclo[3.2.2]nonan-4-one | C16H16F3NO

(2E)-2-[4-(Trifluoromethyl)benzylidene]-1-azabicyclo[3.2.2]nonan-4-one

  • Molecular FormulaC16H16F3NO
  • Average mass295.299 Da
  • Monoisotopic mass295.118408 Da
  • ChemSpider ID1223749

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(Trifluormethyl)benzyliden]-1-azabicyclo[3.2.2]nonan-4-on [German] [ACD/IUPAC Name]
(2E)-2-[4-(Trifluoromethyl)benzylidene]-1-azabicyclo[3.2.2]nonan-4-one [ACD/IUPAC Name]
(2E)-2-[4-(Trifluorométhyl)benzylidène]-1-azabicyclo[3.2.2]nonan-4-one [French] [ACD/IUPAC Name]
1-Azabicyclo[3.2.2]nonan-4-one, 2-[[4-(trifluoromethyl)phenyl]methylene]-, (2E)- [ACD/Index Name]
(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}-1-azabicyclo[3.2.2]nonan-4-one
2-((E)-(4-(TRIFLUOROMETHYL)PHENYL)METHYLIDENE)-1-AZABICYCLO(3.2.2)NONAN-4-ONE
2-{(E)-[4-(trifluoromethyl)phenyl]methylidene}-1-azabicyclo[3.2.2]nonan-4-one
477848-47-8 [RN]
MFCD02186958 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 397.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.5±27.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 73.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 216.37
    ACD/KOC (pH 5.5): 1587.26
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 239.11
    ACD/KOC (pH 7.4): 1754.04
    Polar Surface Area: 20 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 41.3±5.0 dyne/cm
    Molar Volume: 229.1±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):  352.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  68.15
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.671E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -6.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1119
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7563  (months      )
   Biowin4 (Primary Survey Model) :   2.8371  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0688
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6465
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 10.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.00473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7391 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.923E+004
      Log Koc:  4.284 

 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 = 2.267 (BCF = 185)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+005  hours   (4663 days)
    Half-Life from Model Lake : 1.221E+006  hours   (5.088E+004 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       0.019           1.2          1000       
   Water     11.5            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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