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Search term: C24H31N3O3 (Found by molecular formula)
ChemSpider 2D Image | N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide | C24H31N3O3

N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide

  • Molecular FormulaC24H31N3O3
  • Average mass409.521 Da
  • Monoisotopic mass409.236542 Da
  • ChemSpider ID4126456

More details:

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

Acetamide, 2-[4-(1,1-dimethylethyl)phenoxy]-N-[2-[(4-methyl-1-piperazinyl)carbonyl]phenyl]- [ACD/Index Name]
N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-{2-[(4-Méthyl-1-pipérazinyl)carbonyl]phényl}-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-(4-tert-butylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
2-(4-tert-Butyl-phenoxy)-N-[2-(4-methyl-piperazine-1-carbonyl)-phenyl]-acetamide
2-(4-tert-butylphenoxy)-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide
2-(4-tert-butylphenoxy)-N-{2-[(4-methylpiperazin-1-yl)carbonyl]phenyl}acetamide
2-[4-(tert-butyl)phenoxy]-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide
2-[4-(tert-butyl)phenoxy]-N-{2-[(4-methylpiperazinyl)carbonyl]phenyl}acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 615.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.3±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 118.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 17.42
    ACD/KOC (pH 5.5): 120.25
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 246.28
    ACD/KOC (pH 7.4): 1699.96
    Polar Surface Area: 62 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 353.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-013  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  1.933
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -13.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7156
   Biowin2 (Non-Linear Model)     :   0.7064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6607  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0665
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 17.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  6.46E+004 
   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 = 154.9445 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 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    :  1.383E+004
      Log Koc:  4.141 

 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 = 2.132 (BCF = 135.4)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.663E+012  hours   (1.109E+011 days)
    Half-Life from Model Lake : 2.905E+013  hours   (1.21E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       5.86e-006       1.66         1000       
   Water     4.46            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.801           3.89e+004    0          
     Persistence Time: 7.81e+003 hr

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