ChemSpider 2D Image | N-(2-Fluoro-4-methylphenyl)-2-{2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethoxy}acetamide | C22H26FN3O4

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

  • Molecular FormulaC22H26FN3O4
  • Average mass415.458 Da
  • Monoisotopic mass415.190735 Da
  • ChemSpider ID5657431

More details:

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

Acetamide, N-(2-fluoro-4-methylphenyl)-2-[2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethoxy]- [ACD/Index Name]
N-(2-Fluor-4-methylphenyl)-2-{2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethoxy}acetamid [German] [ACD/IUPAC Name]
N-(2-Fluoro-4-methylphenyl)-2-{2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethoxy}acetamide [ACD/IUPAC Name]
N-(2-Fluoro-4-méthylphényl)-2-{2-[4-(2-méthoxyphényl)-1-pipérazinyl]-2-oxoéthoxy}acétamide [French] [ACD/IUPAC Name]
767299-17-2 [RN]
N-(2-fluoro-4-methylphenyl)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]acetamide
N-(2-fluoro-4-methylphenyl)-2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy}acetamide
N-(2-Fluoro-4-methyl-phenyl)-2-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethoxy}-acetamide

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

ZINC04711974 [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: 634.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.2±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.36
    ACD/KOC (pH 5.5): 446.61
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.41
    ACD/KOC (pH 7.4): 447.14
    Polar Surface Area: 71 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 328.8±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  50.65
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  422.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.721E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -14.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2060
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3692  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1358
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0012
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  2.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.2087 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 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    :  3278
      Log Koc:  3.516 

 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 = 0.820 (BCF = 6.601)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.474E+012  hours   (2.281E+011 days)
    Half-Life from Model Lake : 5.972E+013  hours   (2.488E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       6.66e-006       1.37         1000       
   Water     24.2            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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