ChemSpider 2D Image | N-(3-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-1-propyn-1-yl}phenyl)acetamide | C21H22FN3O

N-(3-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-1-propyn-1-yl}phenyl)acetamide

  • Molecular FormulaC21H22FN3O
  • Average mass351.417 Da
  • Monoisotopic mass351.174683 Da
  • ChemSpider ID5435581

More details:

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

Acetamide, N-[3-[3-[4-(4-fluorophenyl)-1-piperazinyl]-1-propyn-1-yl]phenyl]- [ACD/Index Name]
N-(3-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-1-propyn-1-yl}phenyl)acetamide [ACD/IUPAC Name]
N-(3-{3-[4-(4-Fluorophényl)-1-pipérazinyl]-1-propyn-1-yl}phényl)acétamide [French] [ACD/IUPAC Name]
N-(3-{3-[4-(4-Fluorphenyl)-1-piperazinyl]-1-propin-1-yl}phenyl)acetamid [German] [ACD/IUPAC Name]
900015-38-5 [RN]
MFCD07021518 [MDL number]
N-(3-(3-(4-(4-FLUOROPHENYL)PIPERAZINO)-1-PROPYNYL)PHENYL)ACETAMIDE
N-(3-{3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-yn-1-yl}phenyl)acetamide
N-(3-{3-[4-(4-fluorophenyl)piperazino]-1-propynyl}phenyl)acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 568.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.5±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 100.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 43.74
    ACD/KOC (pH 5.5): 328.67
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.21
    ACD/KOC (pH 7.4): 1572.17
    Polar Surface Area: 36 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 56.8±5.0 dyne/cm
    Molar Volume: 283.3±5.0 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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  15.48
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.346E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -13.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4301
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4518  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1645
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1786
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 16.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0984 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.295E+005
      Log Koc:  5.112 

 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 = 1.639 (BCF = 43.51)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.074E+012  hours   (1.281E+011 days)
    Half-Life from Model Lake : 3.354E+013  hours   (1.397E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       7.29e-008       1.28         1000       
   Water     6.59            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.206           3.89e+004    0          
     Persistence Time: 6.61e+003 hr

    Click to predict properties on the Chemicalize site


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