ChemSpider 2D Image | 2-(2-Fluorobenzylidene)-1-azabicyclo[3.2.2]nonan-4-one | C15H16FNO

2-(2-Fluorobenzylidene)-1-azabicyclo[3.2.2]nonan-4-one

  • Molecular FormulaC15H16FNO
  • Average mass245.292 Da
  • Monoisotopic mass245.121597 Da
  • ChemSpider ID2046596

More details:

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

1-Azabicyclo[3.2.2]nonan-4-one, 2-[(2-fluorophenyl)methylene]- [ACD/Index Name]
2-(2-Fluorbenzyliden)-1-azabicyclo[3.2.2]nonan-4-on [German] [ACD/IUPAC Name]
2-(2-Fluorobenzylidene)-1-azabicyclo[3.2.2]nonan-4-one [ACD/IUPAC Name]
2-(2-Fluorobenzylidène)-1-azabicyclo[3.2.2]nonan-4-one [French] [ACD/IUPAC Name]
(2E)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[3.2.2]nonan-4-one
477848-24-1 [RN]
MFCD02081951 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.3±26.5 °C
Index of Refraction: 1.588
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 38.70
ACD/KOC (pH 5.5): 464.19
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.40
ACD/KOC (pH 7.4): 508.58
Polar Surface Area: 20 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 202.3±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  586.4
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2934.2 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 :   1.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3777
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9729  (months      )
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1828
   Biowin6 (MITI Non-Linear Model):   0.0009
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 10.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.00611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.328 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6669 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 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): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4455
      Log Koc:  3.649 

 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 = 1.680 (BCF = 47.87)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.578E+005  hours   (3.158E+004 days)
    Half-Life from Model Lake : 8.267E+006  hours   (3.445E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00522         1.16         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.345           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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