ChemSpider 2D Image | 4-[4-(4-Fluorophenyl)-1-piperazinyl]-N-(4-methoxybenzyl)-4-oxobutanamide | C22H26FN3O3

4-[4-(4-Fluorophenyl)-1-piperazinyl]-N-(4-methoxybenzyl)-4-oxobutanamide

  • Molecular FormulaC22H26FN3O3
  • Average mass399.458 Da
  • Monoisotopic mass399.195831 Da
  • ChemSpider ID5657459

More details:

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

1-Piperazinebutanamide, 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-γ-oxo- [ACD/Index Name]
4-[4-(4-Fluorophenyl)-1-piperazinyl]-N-(4-methoxybenzyl)-4-oxobutanamide [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-1-pipérazinyl]-N-(4-méthoxybenzyl)-4-oxobutanamide [French] [ACD/IUPAC Name]
4-[4-(4-Fluorphenyl)-1-piperazinyl]-N-(4-methoxybenzyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxybenzyl)-4-oxobutanamide
4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-N-(4-methoxy-benzyl)-4-oxo-butyramide

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

ZINC04712029 [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: 668.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 357.8±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.51
ACD/KOC (pH 5.5): 291.51
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.61
ACD/KOC (pH 7.4): 292.91
Polar Surface Area: 62 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 328.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-012  (Modified Grain method)
    Subcooled liquid VP: 4.7E-010 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):  42.15
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  952.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -14.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0943
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0930
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4749
 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):  6.27E-008 Pa (4.7E-010 mm Hg)
  Log Koa (Koawin est  ): 16.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.9 
       Octanol/air (Koa) model:  6.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0775 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.682E+004
      Log Koc:  4.428 

 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 = 0.981 (BCF = 9.575)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.126E+012  hours   (3.386E+011 days)
    Half-Life from Model Lake : 8.865E+013  hours   (3.694E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       1.72e-006       1.87         1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 3.54e+003 hr

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