ChemSpider 2D Image | 1-[4-(4-Fluorophenyl)-1-piperazinyl]-2-(4-methoxyphenyl)ethanone | C19H21FN2O2

1-[4-(4-Fluorophenyl)-1-piperazinyl]-2-(4-methoxyphenyl)ethanone

  • Molecular FormulaC19H21FN2O2
  • Average mass328.381 Da
  • Monoisotopic mass328.158691 Da
  • ChemSpider ID660346

More details:






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

1-[4-(4-Fluorophenyl)-1-piperazinyl]-2-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-[4-(4-Fluorophényl)-1-pipérazinyl]-2-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
1-[4-(4-Fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
1-[4-(4-Fluorphenyl)-1-piperazinyl]-2-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-(4-fluorophenyl)-1-piperazinyl]-2-(4-methoxyphenyl)- [ACD/Index Name]
1-(4-(4-fluorophenyl)piperazin-1-yl)-2-(4-methoxyphenyl)ethanone
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)acetyl]piperazine
1-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-(4-methoxy-phenyl)-ethanone
1-[4-(4-fluorophenyl)piperazino]-2-(4-methoxyphenyl)-1-ethanone
349093-71-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00209098 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.7±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.14
    ACD/KOC (pH 5.5): 735.79
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.50
    ACD/KOC (pH 7.4): 739.45
    Polar Surface Area: 33 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 272.9±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) =  3.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  438.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.36E-008  (Modified Grain method)
        Subcooled liquid VP: 9.74E-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):  14.83
           log Kow used: 3.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  118.76 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.05E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.876E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.22  (KowWin est)
      Log Kaw used:  -11.077  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.297
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0273
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6246  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.3134  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0790
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0735
     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):  0.00013 Pa (9.74E-007 mm Hg)
      Log Koa (Koawin est  ): 14.297
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0231 
           Octanol/air (Koa) model:  48.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.455 
           Mackay model           :  0.649 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 122.9847 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.044 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.233E+004
          Log Koc:  4.091 
    
     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 = 1.780 (BCF = 60.27)
           log Kow used: 3.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.176E+009  hours   (2.156E+008 days)
        Half-Life from Model Lake : 5.646E+010  hours   (2.353E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.06  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.92  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       8.35e-007       2.09         1000       
       Water     5.69            4.32e+003    1000       
       Soil      94              8.64e+003    1000       
       Sediment  0.286           3.89e+004    0          
         Persistence Time: 7.06e+003 hr
    
    
    
    
                        

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