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

(2E)-1-[4-(4-Fluorophenyl)-1-piperazinyl]-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-one

  • Molecular FormulaC23H27FN2O
  • Average mass366.472 Da
  • Monoisotopic mass366.210754 Da
  • ChemSpider ID1085135

  • 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-(2-methyl-2-propanyl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(4-Fluorophényl)-1-pipérazinyl]-3-[4-(2-méthyl-2-propanyl)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[4-(4-Fluorphenyl)-1-piperazinyl]-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-[4-(1,1-dimethylethyl)phenyl]-1-[4-(4-fluorophenyl)-1-piperazinyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-tert-butylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
(2E)-3-[4-(tert-butyl)phenyl]-1-[4-(4-fluorophenyl)piperazinyl]prop-2-en-1-one
(E)-3-(4-tert-butylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
1-[3-(4-tert-butylphenyl)acryloyl]-4-(4-fluorophenyl)piperazine
3-(4-tert-Butyl-phenyl)-1-[4-(4-fluoro-phenyl)-piperazin-1-yl]-propenone
550355-40-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01116455 [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: 541.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.5±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1810.50
    ACD/KOC (pH 5.5): 7464.17
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1818.46
    ACD/KOC (pH 7.4): 7496.98
    Polar Surface Area: 24 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 323.8±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.1393
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.253 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]:  1.191E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -9.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4160
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7701
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 15.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5364 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 122.1964 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.050 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): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.28E+005
      Log Koc:  5.358 

 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 = 3.401 (BCF = 2516)
       log Kow used: 5.33 (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:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       2.15e-005       1.98         1000       
   Water     2.3             4.32e+003    1000       
   Soil      75.1            8.64e+003    1000       
   Sediment  22.6            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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