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ChemSpider 2D Image | 2-[4-(4-Fluorobenzyl)-1-piperazinyl]-N-(3-methylphenyl)acetamide | C20H24FN3O

2-[4-(4-Fluorobenzyl)-1-piperazinyl]-N-(3-methylphenyl)acetamide

  • Molecular FormulaC20H24FN3O
  • Average mass341.422 Da
  • Monoisotopic mass341.190338 Da
  • ChemSpider ID4966942

More details:

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

1-Piperazineacetamide, 4-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)- [ACD/Index Name]
2-[4-(4-Fluorbenzyl)-1-piperazinyl]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(4-Fluorobenzyl)-1-piperazinyl]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[4-(4-Fluorobenzyl)-1-pipérazinyl]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[4-(4-fluorobenzyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
2-[4-(4-Fluoro-benzyl)-piperazin-1-yl]-N-m-tolyl-acetamide
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
2-{4-[(4-FLUOROPHENYL)METHYL]PIPERAZIN-1-YL}-N-(3-METHYLPHENYL)ACETAMIDE
MFCD06054356

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.7±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 98.1±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): 1.88
    ACD/BCF (pH 5.5): 9.28
    ACD/KOC (pH 5.5): 90.48
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 79.57
    ACD/KOC (pH 7.4): 775.46
    Polar Surface Area: 36 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 285.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-010  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  31.51
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2093.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.644E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -13.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3707
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3991  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1494
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4781
 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):  5.6E-006 Pa (4.2E-008 mm Hg)
  Log Koa (Koawin est  ): 15.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  1.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.4632 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.169E+004
      Log Koc:  4.713 

 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 = 1.414 (BCF = 25.97)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.88E+011  hours   (2.45E+010 days)
    Half-Life from Model Lake : 6.414E+012  hours   (2.673E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.34e-007       1.14         1000       
   Water     8.95            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.66e+003 hr

    Click to predict properties on the Chemicalize site


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