ChemSpider 2D Image | (2E)-1-[4-(4-Fluorophenyl)-1-piperazinyl]-3-(4-isobutylphenyl)-2-propen-1-one | C23H27FN2O

(2E)-1-[4-(4-Fluorophenyl)-1-piperazinyl]-3-(4-isobutylphenyl)-2-propen-1-one

  • Molecular FormulaC23H27FN2O
  • Average mass366.472 Da
  • Monoisotopic mass366.210754 Da
  • ChemSpider ID1030011

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[4-(4-Fluorophenyl)-1-piperazinyl]-3-(4-isobutylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(4-Fluorophényl)-1-pipérazinyl]-3-(4-isobutylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[4-(4-Fluorphenyl)-1-piperazinyl]-3-(4-isobutylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(4-fluorophenyl)-1-piperazinyl]-3-[4-(2-methylpropyl)phenyl]-, (2E)- [ACD/Index Name]
MFCD01830582 [MDL number]
(2E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(2-methylpropyl)phenyl]prop-2-en-1-one
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(2-methylpropyl)phenyl]prop-2-en-1-one
1-(4-(4-FLUORO-PHENYL)-PIPERAZIN-1-YL)-3-(4-ISOBUTYL-PHENYL)-PROPENONE
1-(4-fluorophenyl)-4-[3-(4-isobutylphenyl)acryloyl]piperazine
1-[4-(4-fluorophenyl)piperazino]-3-(4-isobutylphenyl)-2-propen-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-768/37237002 [DBID]
ZINC01000201 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 554.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.4±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1140.58
    ACD/KOC (pH 5.5): 5362.35
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1145.47
    ACD/KOC (pH 7.4): 5385.33
    Polar Surface Area: 24 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 323.3±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.1294
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.987E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -9.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1774
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5985  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2675
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6440
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 15.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4206 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 126.0806 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.040 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.018 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): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.851E+005
      Log Koc:  5.455 

 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 = 3.430 (BCF = 2689)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.294E+008  hours   (1.789E+007 days)
    Half-Life from Model Lake : 4.685E+009  hours   (1.952E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       2.67e-005       1.93         1000       
   Water     2.24            4.32e+003    1000       
   Soil      74.4            8.64e+003    1000       
   Sediment  23.4            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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