ChemSpider 2D Image | 1-(4-Fluorophenyl)-2-(1-piperidinyl)-1-propanone | C14H18FNO

1-(4-Fluorophenyl)-2-(1-piperidinyl)-1-propanone

  • Molecular FormulaC14H18FNO
  • Average mass235.297 Da
  • Monoisotopic mass235.137238 Da
  • ChemSpider ID185749

More details:

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

1-(4-Fluorophenyl)-2-(1-piperidinyl)-1-propanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-2-(1-pipéridinyl)-1-propanone [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-2-(1-piperidinyl)-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-(4-fluorophenyl)-2-(1-piperidinyl)- [ACD/Index Name]
1-(4-fluorophenyl)-2-(piperidin-1-yl)propan-1-one
1-PROPANONE,1-(4-FLUOROPHENYL)-2-(1-PIPERIDINYL)-
27922-36-7 [RN]
4'-Fluoro-2-(1-piperidyl)propiophenone
4'-Fluoro-2-piperidinopropiophenone
5467-59-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1573832 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 338.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.5±22.3 °C
Index of Refraction: 1.526
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 10.29
ACD/KOC (pH 5.5): 103.09
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 73.55
ACD/KOC (pH 7.4): 737.16
Polar Surface Area: 20 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 213.3±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000256  (Modified Grain method)
    Subcooled liquid VP: 0.00107 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):  234.9
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6325.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.374E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3729
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9950  (months      )
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1436
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8579
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 8.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8956 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2256
      Log Koc:  3.353 

 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 = 1.248 (BCF = 17.68)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5796  hours   (241.5 days)
    Half-Life from Model Lake : 6.336E+004  hours   (2640 days)

 Removal In Wastewater Treatment:
    Total removal:              16.07  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.063           2.38         1000       
   Water     13.8            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  1.61            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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