ChemSpider 2D Image | 1-[4-(4-Fluorophenyl)-1-piperazinyl]-2-phenoxy-1-propanone | C19H21FN2O2

1-[4-(4-Fluorophenyl)-1-piperazinyl]-2-phenoxy-1-propanone

  • Molecular FormulaC19H21FN2O2
  • Average mass328.381 Da
  • Monoisotopic mass328.158691 Da
  • ChemSpider ID2160100

More details:






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

1-[4-(4-Fluorophenyl)-1-piperazinyl]-2-phenoxy-1-propanone [ACD/IUPAC Name]
1-[4-(4-Fluorophényl)-1-pipérazinyl]-2-phénoxy-1-propanone [French] [ACD/IUPAC Name]
1-[4-(4-Fluorphenyl)-1-piperazinyl]-2-phenoxy-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-[4-(4-fluorophenyl)-1-piperazinyl]-2-phenoxy- [ACD/Index Name]
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
1-(4-fluorophenyl)-4-(2-phenoxypropanoyl)piperazine
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
1-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-phenoxy-propan-1-one
1-[4-(4-fluorophenyl)piperazinyl]-2-phenoxypropan-1-one
2-[4-(4-fluorophenyl)-1-piperazinyl]-1-methyl-2-oxoethyl phenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14129212 [DBID]
BIM-0030592.P001 [DBID]
CBMicro_030555 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 515.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.7±30.1 °C
    Index of Refraction: 1.573
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.96
    ACD/KOC (pH 5.5): 719.99
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 69.15
    ACD/KOC (pH 7.4): 722.02
    Polar Surface Area: 33 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 273.5±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) =  3.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  431.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  171.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.42E-008  (Modified Grain method)
        Subcooled liquid VP: 1.45E-006 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):  19.14
           log Kow used: 3.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  193.76 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.74E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.978E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.09  (KowWin est)
      Log Kaw used:  -10.148  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.238
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0461
       Biowin2 (Non-Linear Model)     :   0.0005
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7214  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.3869  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0922
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9948
     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):  0.000193 Pa (1.45E-006 mm Hg)
      Log Koa (Koawin est  ): 13.238
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0155 
           Octanol/air (Koa) model:  4.25 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.359 
           Mackay model           :  0.554 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 126.1658 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.017 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.201E+004
          Log Koc:  4.080 
    
     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 = 1.680 (BCF = 47.89)
           log Kow used: 3.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.098E+008  hours   (2.541E+007 days)
        Half-Life from Model Lake : 6.652E+009  hours   (2.772E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.53  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.40  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       6.07e-006       2.03         1000       
       Water     6.31            4.32e+003    1000       
       Soil      93.5            8.64e+003    1000       
       Sediment  0.224           3.89e+004    0          
         Persistence Time: 6.74e+003 hr
    
    
    
    
                        

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