ChemSpider 2D Image | 1-[(3-FLUOROPHENYL)METHYL]-4-(4-METHOXYBENZOYL)PIPERAZINE | C19H21FN2O2

1-[(3-FLUOROPHENYL)METHYL]-4-(4-METHOXYBENZOYL)PIPERAZINE

  • Molecular FormulaC19H21FN2O2
  • Average mass328.381 Da
  • Monoisotopic mass328.158691 Da
  • ChemSpider ID723845

More details:

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

[4-(3-Fluorbenzyl)-1-piperazinyl](4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(3-Fluorobenzyl)-1-piperazinyl](4-methoxyphenyl)methanone [ACD/IUPAC Name]
[4-(3-Fluorobenzyl)-1-pipérazinyl](4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
1-[(3-FLUOROPHENYL)METHYL]-4-(4-METHOXYBENZOYL)PIPERAZINE
Methanone, [4-[(3-fluorophenyl)methyl]-1-piperazinyl](4-methoxyphenyl)- [ACD/Index Name]
[4-(3-fluorobenzyl)piperazin-1-yl](4-methoxyphenyl)methanone
[4-(3-Fluoro-benzyl)-piperazin-1-yl]-(4-methoxy-phenyl)-methanone
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
1-(3-fluorobenzyl)-4-(4-methoxybenzoyl)piperazine
441314-65-4 [RN]

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

BIM-0039911.P001 [DBID]
CBMicro_039951 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 469.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.9±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: 2.46
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 37.95
    ACD/KOC (pH 5.5): 397.35
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.76
    ACD/KOC (pH 7.4): 709.58
    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 = 146.9761 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 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       1.75         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

    Click to predict properties on the Chemicalize site


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