ChemSpider 2D Image | N-(4-Fluorophenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide | C22H26FN3O

N-(4-Fluorophenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide

  • Molecular FormulaC22H26FN3O
  • Average mass367.460 Da
  • Monoisotopic mass367.205994 Da
  • ChemSpider ID1125027

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinepropanamide, N-(4-fluorophenyl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
N-(4-Fluorophenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-3-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}propanamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamid [German] [ACD/IUPAC Name]
3-(4-Cinnamyl-1-piperazinyl)-N-(4-fluorophenyl)propanamide [ACD/IUPAC Name]
3-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-N-(4-fluorophenyl)propanamide
428850-70-8 [RN]
N-(4-fluorophenyl)-3-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]propanamide
N-(4-Fluoro-phenyl)-3-[4-(3-phenyl-allyl)-piperazin-1-yl]-propionamide
N-(4-fluorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
More...

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

BAS 03086913 [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: 568.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.8±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 2.59
    ACD/KOC (pH 5.5): 22.70
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 78.35
    ACD/KOC (pH 7.4): 687.07
    Polar Surface Area: 36 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 314.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-011  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  11.89
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  409.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -14.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3097
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0932
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0713
 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):  1.17E-006 Pa (8.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  8.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.5843 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 288.1843 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.447 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.723 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.002E+005
      Log Koc:  5.302 

 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 = 1.654 (BCF = 45.08)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.387E+013  hours   (5.78E+011 days)
    Half-Life from Model Lake : 1.513E+014  hours   (6.306E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       2.46e-008       0.746        1000       
   Water     6.48            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.213           3.89e+004    0          
     Persistence Time: 6.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement