ChemSpider 2D Image | 2-[4-(4-Fluorophenyl)-1-piperazinyl]-N-[1-(4-propylphenyl)ethyl]acetamide | C23H30FN3O

2-[4-(4-Fluorophenyl)-1-piperazinyl]-N-[1-(4-propylphenyl)ethyl]acetamide

  • Molecular FormulaC23H30FN3O
  • Average mass383.502 Da
  • Monoisotopic mass383.237305 Da
  • ChemSpider ID12919764

More details:






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

1-Piperazineacetamide, 4-(4-fluorophenyl)-N-[1-(4-propylphenyl)ethyl]- [ACD/Index Name]
2-[4-(4-Fluorophenyl)-1-piperazinyl]-N-[1-(4-propylphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-[4-(4-Fluorophényl)-1-pipérazinyl]-N-[1-(4-propylphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-[4-(4-Fluorphenyl)-1-piperazinyl]-N-[1-(4-propylphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(4-propylphenyl)ethyl]acetamide
MFCD08593436

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

Density: 1.1±0.1 g/cm3
Boiling Point: 571.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.3±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 156.87
ACD/KOC (pH 5.5): 842.66
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 685.50
ACD/KOC (pH 7.4): 3682.44
Polar Surface Area: 36 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 344.3±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-011  (Modified Grain method)
    Subcooled liquid VP: 8.28E-009 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):  0.5757
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.645E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -11.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3907
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3061  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8688  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2756
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3209
 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-006 Pa (8.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72 
       Octanol/air (Koa) model:  4.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.6349 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.109E+005
      Log Koc:  5.493 

 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 = 2.751 (BCF = 563.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.852E+010  hours   (1.188E+009 days)
    Half-Life from Model Lake : 3.111E+011  hours   (1.296E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       1.01e-005       1.38         1000       
   Water     3.6             4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  5.22            3.89e+004    0          
     Persistence Time: 8.55e+003 hr




                    

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