ChemSpider 2D Image | MFCD28047721 | C24H22FNO2

MFCD28047721

  • Molecular FormulaC24H22FNO2
  • Average mass375.435 Da
  • Monoisotopic mass375.163452 Da
  • ChemSpider ID114819

More details:

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

2-(4-(4-fluorobenzoyl)piperidin-1-yl)-1-(naphthalen-2-yl)ethan-1-one
2-[4-(4-Fluorbenzoyl)-1-piperidinyl]-1-(2-naphthyl)ethanon [German] [ACD/IUPAC Name]
2-[4-(4-Fluorobenzoyl)-1-piperidinyl]-1-(2-naphthyl)ethanone [ACD/IUPAC Name]
2-[4-(4-Fluorobenzoyl)-1-pipéridinyl]-1-(2-naphtyl)éthanone [French] [ACD/IUPAC Name]
2-[4-(4-Fluorobenzoyl)-1-piperidyl]-1-naphthalen-2-yl-ethanone
Ethanone, 2-[4-(4-fluorobenzoyl)-1-piperidinyl]-1-(2-naphthalenyl)- [ACD/Index Name]
MFCD28047721
107025-80-9 [RN]
2-(4-(4-Fluorobenzoyl)piperidin-1-yl)-2'-acetonaphthone
2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]-1-(NAPHTHALEN-2-YL)ETHAN-1-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 553.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.4±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 471.40
ACD/KOC (pH 5.5): 2226.80
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1107.15
ACD/KOC (pH 7.4): 5229.97
Polar Surface Area: 37 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 309.8±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-010  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  1.78
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4328
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6628  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0056
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4869
 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):  4.68E-006 Pa (3.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.9616 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.667E+004
      Log Koc:  4.985 

 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 = 2.423 (BCF = 264.6)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.464E+008  hours   (3.11E+007 days)
    Half-Life from Model Lake : 8.142E+009  hours   (3.393E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       7.52e-005       2.02         1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  17.8            3.89e+004    0          
     Persistence Time: 9.85e+003 hr

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