ChemSpider 2D Image | N-{4-[4-(4-Methylbenzoyl)-1-piperazinyl]phenyl}-2-(2-methylphenoxy)acetamide | C27H29N3O3

N-{4-[4-(4-Methylbenzoyl)-1-piperazinyl]phenyl}-2-(2-methylphenoxy)acetamide

  • Molecular FormulaC27H29N3O3
  • Average mass443.538 Da
  • Monoisotopic mass443.220886 Da
  • ChemSpider ID2232780

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

Acetamide, N-[4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl]-2-(2-methylphenoxy)- [ACD/Index Name]
N-{4-[4-(4-Methylbenzoyl)-1-piperazinyl]phenyl}-2-(2-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{4-[4-(4-Methylbenzoyl)-1-piperazinyl]phenyl}-2-(2-methylphenoxy)acetamide [ACD/IUPAC Name]
N-{4-[4-(4-Méthylbenzoyl)-1-pipérazinyl]phényl}-2-(2-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-{4-[4-(4-Methylbenzoyl)piperazin-1-yl]phenyl}-2-(2-methylphenoxy)acetamide
2-(2-methylphenoxy)-N-(4-{4-[(4-methylphenyl)carbonyl]piperazin-1-yl}phenyl)acetamide
689748-96-7 [RN]
AC1MGF5Z
AGN-PC-0KN2FV
CHEMBL1531450
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04122859 [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: 707.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.6±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 129.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 643.57
    ACD/KOC (pH 5.5): 3513.08
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 676.84
    ACD/KOC (pH 7.4): 3694.73
    Polar Surface Area: 62 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 363.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-015  (Modified Grain method)
    Subcooled liquid VP: 5.07E-012 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):  0.3002
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -13.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9927
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6479  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0661
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5393
 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):  6.76E-010 Pa (5.07E-012 mm Hg)
  Log Koa (Koawin est  ): 18.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E+003 
       Octanol/air (Koa) model:  2.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.0000 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 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    :  1.578E+005
      Log Koc:  5.198 

 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 = 2.669 (BCF = 466.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.506E+012  hours   (1.044E+011 days)
    Half-Life from Model Lake : 2.734E+013  hours   (1.139E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000273        1.62         1000       
   Water     3.73            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.24            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

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