ChemSpider 2D Image | N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2-(2-isopropyl-5-methylphenoxy)acetamide | C24H33N3O2

N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2-(2-isopropyl-5-methylphenoxy)acetamide

  • Molecular FormulaC24H33N3O2
  • Average mass395.538 Da
  • Monoisotopic mass395.257263 Da
  • ChemSpider ID3153066

More details:

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

Acetamide, N-[4-(4-ethyl-1-piperazinyl)phenyl]-2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2-(2-isopropyl-5-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2-(2-isopropyl-5-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(4-Éthyl-1-pipérazinyl)phényl]-2-(2-isopropyl-5-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-[4-(4-Ethylpiperazin-1-yl)phenyl]-2-(2-isopropyl-5-methylphenoxy)acetamide
755018-99-6 [RN]
N-[4-(4-Ethyl-piperazin-1-yl)-phenyl]-2-(2-isopropyl-5-methyl-phenoxy)-acetamide
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 599.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.3±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 118.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 7.46
    ACD/KOC (pH 5.5): 36.27
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 347.23
    ACD/KOC (pH 7.4): 1688.26
    Polar Surface Area: 45 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 358.2±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.1482
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -12.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6001
   Biowin2 (Non-Linear Model)     :   0.2769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5534  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0442
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4914
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 18.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  2.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.4940 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.683 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.556E+005
      Log Koc:  5.192 

 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 = 3.216 (BCF = 1643)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.676E+011  hours   (1.949E+010 days)
    Half-Life from Model Lake : 5.102E+012  hours   (2.126E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       2.75e-006       0.956        1000       
   Water     2.75            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  16.3            3.89e+004    0          
     Persistence Time: 9.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement