ChemSpider 2D Image | (2E)-1-(4-Benzyl-1-piperazinyl)-3-(4-fluorophenyl)-2-propen-1-one | C20H21FN2O

(2E)-1-(4-Benzyl-1-piperazinyl)-3-(4-fluorophenyl)-2-propen-1-one

  • Molecular FormulaC20H21FN2O
  • Average mass324.392 Da
  • Monoisotopic mass324.163788 Da
  • ChemSpider ID763497

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Benzyl-1-piperazinyl)-3-(4-fluorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Benzyl-1-pipérazinyl)-3-(4-fluorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-Benzyl-1-piperazinyl)-3-(4-fluorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-fluorophenyl)-1-[4-(phenylmethyl)-1-piperazinyl]-, (2E)- [ACD/Index Name]
(2E)-1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
1-(4-Benzyl-piperazin-1-yl)-3-(4-fluoro-phenyl)-propenone
1-benzyl-4-[3-(4-fluorophenyl)acryloyl]piperazine
MFCD01356302

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

AK-968/12163763 [DBID]
BIM-0046553.P001 [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: 491.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.2±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 32.48
    ACD/KOC (pH 5.5): 323.47
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.11
    ACD/KOC (pH 7.4): 797.84
    Polar Surface Area: 24 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 271.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-008  (Modified Grain method)
    Subcooled liquid VP: 8.15E-007 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):  24.57
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.839E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -11.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0839
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7883  (months      )
   Biowin4 (Primary Survey Model) :   3.3155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0842
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0818
 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):  0.000109 Pa (8.15E-007 mm Hg)
  Log Koa (Koawin est  ): 14.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.3559 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 150.0159 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.871 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.595E+005
      Log Koc:  5.414 

 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 = 1.604 (BCF = 40.16)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+010  hours   (1.263E+009 days)
    Half-Life from Model Lake : 3.306E+011  hours   (1.377E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       4.09e-007       1.63         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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