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

Molecular FormulaC₂₀H₂₁FN₂O
Average mass324.392 Da
Monoisotopic mass324.163788 Da
ChemSpider ID658431

- Double-bond stereo

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Names and Synonyms

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

(4-Fluorophenyl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone [ACD/IUPAC Name]

(4-Fluorophényl){4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]

(4-Fluorphenyl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]

Methanone, (4-fluorophenyl)[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]

(4-FLUOROPHENYL)(4-((E)-3-PHENYL-2-PROPENYL)PIPERAZINO)METHANONE

(4-Fluoro-phenyl)-[4-(3-phenyl-allyl)-piperazin-1-yl]-methanone

(4-fluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

(4-fluorophenyl){4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methanone

(4-fluorophenyl){4-[(E)-3-phenyl-2-propenyl]piperazino}methanone

1-(4-fluorobenzoyl)-4-(3-phenyl-2-propen-1-yl)piperazine

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	495.1±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	76.3±3.0 kJ/mol
Flash Point:	253.3±28.7 °C
Index of Refraction:	1.607
Molar Refractivity:	95.4±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.80
ACD/LogD (pH 5.5):	2.23
ACD/BCF (pH 5.5):	21.09
ACD/KOC (pH 5.5):	208.51
ACD/LogD (pH 7.4):	2.82
ACD/BCF (pH 7.4):	80.81
ACD/KOC (pH 7.4):	798.77
Polar Surface Area:	24 Å²
Polarizability:	37.8±0.5 10^-24cm³
Surface Tension:	46.5±3.0 dyne/cm
Molar Volume:	276.2±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):  24.73
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.814E-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:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.050
      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)    :   0.0209
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0484
 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  ): 14.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  27.5 
   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 = 180.9342 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 188.5342 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.681 Hrs (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 =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 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    :  1.082E+005
      Log Koc:  5.034 

 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 = 1.601 (BCF = 39.92)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.951E+009  hours   (2.063E+008 days)
    Half-Life from Model Lake : 5.401E+010  hours   (2.25E+009 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       2.5e-006        1.05         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

Click to predict properties on the Chemicalize site

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

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