ChemSpider 2D Image | 1-[1-(4-Fluorophenyl)-5-pentyl-3-pyrrolidinyl]ethanone | C17H24FNO

1-[1-(4-Fluorophenyl)-5-pentyl-3-pyrrolidinyl]ethanone

  • Molecular FormulaC17H24FNO
  • Average mass277.377 Da
  • Monoisotopic mass277.184204 Da
  • ChemSpider ID318696

More details:






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

1-[1-(4-Fluorophenyl)-5-pentyl-3-pyrrolidinyl]ethanone [ACD/IUPAC Name]
1-[1-(4-Fluorophényl)-5-pentyl-3-pyrrolidinyl]éthanone [French] [ACD/IUPAC Name]
1-[1-(4-Fluorphenyl)-5-pentyl-3-pyrrolidinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[1-(4-fluorophenyl)-5-pentyl-3-pyrrolidinyl]- [ACD/Index Name]
1-[1-(4-fluorophenyl)-5-pentylpyrrolidin-3-yl]ethanone

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

NCI60_005708 [DBID]
NSC619175 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 390.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.2±26.5 °C
Index of Refraction: 1.504
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 385.26
ACD/KOC (pH 5.5): 2368.43
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 444.94
ACD/KOC (pH 7.4): 2735.36
Polar Surface Area: 20 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 266.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000144 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):  2.468
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -5.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2845
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2003  (months      )
   Biowin4 (Primary Survey Model) :   3.4198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2329
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5464
 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):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 9.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.000843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.0632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5510 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2897
      Log Koc:  3.462 

 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 = 2.751 (BCF = 563.6)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4537  hours   (189 days)
    Half-Life from Model Lake : 4.964E+004  hours   (2068 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0623          2.6          1000       
   Water     11.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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