ChemSpider 2D Image | 2-{2-[4-(2-Fluorophenyl)-1-piperazinyl]-2-oxoethoxy}-N-(4-methoxyphenyl)acetamide | C21H24FN3O4

2-{2-[4-(2-Fluorophenyl)-1-piperazinyl]-2-oxoethoxy}-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC21H24FN3O4
  • Average mass401.431 Da
  • Monoisotopic mass401.175079 Da
  • ChemSpider ID5656939

More details:

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

2-{2-[4-(2-Fluorophenyl)-1-piperazinyl]-2-oxoethoxy}-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-{2-[4-(2-Fluorophényl)-1-pipérazinyl]-2-oxoéthoxy}-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-{2-[4-(2-Fluorphenyl)-1-piperazinyl]-2-oxoethoxy}-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethoxy]-N-(4-methoxyphenyl)- [ACD/Index Name]
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(4-methoxyphenyl)acetamide
2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy}-N-(4-methoxyphenyl)acetamide
2-{2-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethoxy}-N-(4-methoxy-phenyl)-acetamide
767319-90-4 [RN]

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

ZINC04711155 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 636.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.7±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.19
    ACD/KOC (pH 5.5): 266.56
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.19
    ACD/KOC (pH 7.4): 266.62
    Polar Surface Area: 71 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 312.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-012  (Modified Grain method)
    Subcooled liquid VP: 4.57E-010 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):  59.98
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1367.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -14.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2540
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4751  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1443
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7248
 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):  6.09E-008 Pa (4.57E-010 mm Hg)
  Log Koa (Koawin est  ): 16.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.2 
       Octanol/air (Koa) model:  2.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8807 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1983
      Log Koc:  3.297 

 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 = 0.832 (BCF = 6.792)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.955E+012  hours   (2.481E+011 days)
    Half-Life from Model Lake : 6.496E+013  hours   (2.707E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.88e-006       2.22         1000       
   Water     23.6            4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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