ChemSpider 2D Image | N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2-(4-methoxyphenoxy)acetamide | C21H27N3O3

N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC21H27N3O3
  • Average mass369.457 Da
  • Monoisotopic mass369.205231 Da
  • ChemSpider ID926926

More details:

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

Acetamide, N-[4-(4-ethyl-1-piperazinyl)phenyl]-2-(4-methoxyphenoxy)- [ACD/Index Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(4-Éthyl-1-pipérazinyl)phényl]-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
792939-97-0 [RN]
AC1LLN0J
AGN-PC-0K0C4N
AKOS000431716
AP-970/42446132
MCULE-7940519916
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07004795 [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: 594.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.5±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.13
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 22.50
    ACD/KOC (pH 7.4): 238.58
    Polar Surface Area: 54 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 315.8±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  9.392
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -14.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.6235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7026  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0984  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2047
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8761
 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):  5.93E-007 Pa (4.45E-009 mm Hg)
  Log Koa (Koawin est  ): 17.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06 
       Octanol/air (Koa) model:  1.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.9589 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.357E+004
      Log Koc:  4.132 

 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 = 1.735 (BCF = 54.38)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+013  hours   (6.845E+011 days)
    Half-Life from Model Lake : 1.792E+014  hours   (7.468E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       4.05e-008       1.18         1000       
   Water     5.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.92e+003 hr

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