ChemSpider 2D Image | 2-(4-Fluorophenoxy)-1-(4-methyl-1-piperazinyl)-1-propanone | C14H19FN2O2

2-(4-Fluorophenoxy)-1-(4-methyl-1-piperazinyl)-1-propanone

  • Molecular FormulaC14H19FN2O2
  • Average mass266.311 Da
  • Monoisotopic mass266.143066 Da
  • ChemSpider ID2207803

More details:

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

1-Propanone, 2-(4-fluorophenoxy)-1-(4-methyl-1-piperazinyl)- [ACD/Index Name]
2-(4-Fluorophenoxy)-1-(4-methyl-1-piperazinyl)-1-propanone [ACD/IUPAC Name]
2-(4-Fluorophénoxy)-1-(4-méthyl-1-pipérazinyl)-1-propanone [French] [ACD/IUPAC Name]
2-(4-Fluoro-phenoxy)-1-(4-methyl-piperazin-1-yl)-propan-1-one
2-(4-Fluorphenoxy)-1-(4-methyl-1-piperazinyl)-1-propanon [German] [ACD/IUPAC Name]
1-[2-(4-fluorophenoxy)propanoyl]-4-methylpiperazine
2-(4-fluorophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
2-(4-fluorophenoxy)-1-(4-methylpiperazinyl)propan-1-one
618080-41-4 [RN]

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

BAS 06261299 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 410.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.0±28.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 70.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.35
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.35
    ACD/KOC (pH 7.4): 108.24
    Polar Surface Area: 33 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 229.3±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-006  (Modified Grain method)
    Subcooled liquid VP: 8.31E-005 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):  2907
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.499E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -10.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0524
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8366  (months      )
   Biowin4 (Primary Survey Model) :   3.4715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2362
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8154
 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):  0.0111 Pa (8.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.0736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00969 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7175 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2316
      Log Koc:  3.365 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+009  hours   (5.358E+007 days)
    Half-Life from Model Lake : 1.403E+010  hours   (5.845E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.02e-006       1.98         1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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