ChemSpider 2D Image | N-benzyl-2-(4-(4-fluorophenyl)-1-piperazinyl)acetamide | C19H22FN3O

N-benzyl-2-(4-(4-fluorophenyl)-1-piperazinyl)acetamide

  • Molecular FormulaC19H22FN3O
  • Average mass327.396 Da
  • Monoisotopic mass327.174683 Da
  • ChemSpider ID752411

More details:

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

1-Piperazineacetamide, 4-(4-fluorophenyl)-N-(phenylmethyl)- [ACD/Index Name]
MFCD03115556 [MDL number]
N-benzyl-2-(4-(4-fluorophenyl)-1-piperazinyl)acetamide
N-Benzyl-2-[4-(4-fluorophenyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-Benzyl-2-[4-(4-fluorophényl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-Benzyl-2-[4-(4-fluorphenyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
461002-00-6 [RN]
JS-2664
N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
N-Benzyl-2-[4-(4-fluoro-phenyl)-piperazin-1-yl]-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03580518 [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: 542.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.0±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 12.88
    ACD/KOC (pH 5.5): 139.92
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.48
    ACD/KOC (pH 7.4): 624.35
    Polar Surface Area: 36 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 277.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 8.22E-008 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):  57.91
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9987.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.885E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2906
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5269  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1410
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9836
 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):  1.1E-005 Pa (8.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  130 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.8927 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.258E+004
      Log Koc:  4.513 

 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 = 1.252 (BCF = 17.86)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.791E+010  hours   (2.83E+009 days)
    Half-Life from Model Lake : 7.408E+011  hours   (3.087E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       6.84e-007       1.43         1000       
   Water     11.8            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  0.113           3.89e+004    0          
     Persistence Time: 4.82e+003 hr

    Click to predict properties on the Chemicalize site


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