ChemSpider 2D Image | [4-(3-Fluorobenzyl)-1-piperazinyl](3-methoxyphenyl)methanone | C19H21FN2O2

[4-(3-Fluorobenzyl)-1-piperazinyl](3-methoxyphenyl)methanone

  • Molecular FormulaC19H21FN2O2
  • Average mass328.381 Da
  • Monoisotopic mass328.158691 Da
  • ChemSpider ID567575

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

[4-(3-Fluorbenzyl)-1-piperazinyl](3-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(3-Fluorobenzyl)-1-piperazinyl](3-methoxyphenyl)methanone [ACD/IUPAC Name]
[4-(3-Fluorobenzyl)-1-pipérazinyl](3-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(3-Fluoro-benzyl)-piperazin-1-yl]-(3-methoxy-phenyl)-methanone
Methanone, [4-[(3-fluorophenyl)methyl]-1-piperazinyl](3-methoxyphenyl)- [ACD/Index Name]
[4-(3-fluorobenzyl)piperazin-1-yl](3-methoxyphenyl)methanone
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
1-[(3-FLUOROPHENYL)METHYL]-4-(3-METHOXYBENZOYL)PIPERAZINE
3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}phenyl methyl ether
461398-00-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01376186 [DBID]
EU-0013420 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 469.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.5±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 18.50
    ACD/KOC (pH 5.5): 192.80
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.28
    ACD/KOC (pH 7.4): 701.10
    Polar Surface Area: 33 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 272.1±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) =  2.30
    
     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):  90.27
           log Kow used: 2.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  162.96 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.73E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.130E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.30  (KowWin est)
      Log Kaw used:  -12.150  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.450
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0820
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6994  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.3820  (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): -1.9590
     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  ): 14.450
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0231 
           Octanol/air (Koa) model:  69.2 
       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 = 136.4372 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.941 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    :  2.265E+004
          Log Koc:  4.355 
    
     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 = 1.073 (BCF = 11.82)
           log Kow used: 2.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.133E+010  hours   (2.555E+009 days)
        Half-Life from Model Lake :  6.69E+011  hours   (2.788E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.64  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.54  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       1.26e-007       1.88         1000       
       Water     16              4.32e+003    1000       
       Soil      83.9            8.64e+003    1000       
       Sediment  0.1             3.89e+004    0          
         Persistence Time: 3.96e+003 hr
    
    
    
    
                        

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