ChemSpider 2D Image | 4-[4-(4-Fluorophenyl)-1-piperazinyl]-N-(2-furylmethyl)-4-oxobutanamide | C19H22FN3O3

4-[4-(4-Fluorophenyl)-1-piperazinyl]-N-(2-furylmethyl)-4-oxobutanamide

  • Molecular FormulaC19H22FN3O3
  • Average mass359.395 Da
  • Monoisotopic mass359.164520 Da
  • ChemSpider ID3575539

More details:

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

1-Piperazinebutanamide, 4-(4-fluorophenyl)-N-(2-furanylmethyl)-γ-oxo- [ACD/Index Name]
4-[4-(4-Fluorophenyl)-1-piperazinyl]-N-(2-furylmethyl)-4-oxobutanamide [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-1-pipérazinyl]-N-(2-furylméthyl)-4-oxobutanamide [French] [ACD/IUPAC Name]
4-[4-(4-Fluorophenyl)piperazin-1-yl]-N-(2-furylmethyl)-4-oxobutanamide
4-[4-(4-Fluorphenyl)-1-piperazinyl]-N-(2-furylmethyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-N-furan-2-ylmethyl-4-oxo-butyramide
755021-26-2 [RN]

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

ZINC04676839 [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: 629.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.6±31.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.31
    ACD/KOC (pH 5.5): 184.66
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.36
    ACD/KOC (pH 7.4): 185.54
    Polar Surface Area: 66 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 287.2±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-011  (Modified Grain method)
    Subcooled liquid VP: 6.27E-009 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):  300.6
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.205E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -13.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0185
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6348  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0083
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4779
 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):  8.36E-007 Pa (6.27E-009 mm Hg)
  Log Koa (Koawin est  ): 14.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59 
       Octanol/air (Koa) model:  73.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6856 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.043E+004
      Log Koc:  4.310 

 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 = 0.434 (BCF = 2.713)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.587E+011  hours   (1.911E+010 days)
    Half-Life from Model Lake : 5.004E+012  hours   (2.085E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.42e-006       1.22         1000       
   Water     38.1            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  0.0979          3.89e+004    0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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