ChemSpider 2D Image | 2-(4-Isopropylphenoxy)-N-[4-(4-methyl-1-piperazinyl)phenyl]acetamide | C22H29N3O2

2-(4-Isopropylphenoxy)-N-[4-(4-methyl-1-piperazinyl)phenyl]acetamide

  • Molecular FormulaC22H29N3O2
  • Average mass367.485 Da
  • Monoisotopic mass367.225983 Da
  • ChemSpider ID878203

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

2-(4-Isopropylphenoxy)-N-[4-(4-methyl-1-piperazinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-[4-(4-methyl-1-piperazinyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Isopropylphénoxy)-N-[4-(4-méthyl-1-pipérazinyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-(1-methylethyl)phenoxy]-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
2-(4-Isopropyl-phenoxy)-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-acetamide
2-(4-ISOPROPYLPHENOXY)-N-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]ACETAMIDE
640242-38-2 [RN]
AC1LKFL6
AGN-PC-0JZFO6
AKOS000443347
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42000057 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 575.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 302.0±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 2.20
    ACD/KOC (pH 5.5): 15.22
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 102.23
    ACD/KOC (pH 7.4): 708.07
    Polar Surface Area: 45 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 324.3±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-011  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  1.698
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5588
   Biowin2 (Non-Linear Model)     :   0.2425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6903  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0434
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2411
 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):  9.2E-007 Pa (6.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  3.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.0914 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.872E+004
      Log Koc:  4.688 

 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 = 2.416 (BCF = 260.7)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.602E+011  hours   (2.751E+010 days)
    Half-Life from Model Lake : 7.202E+012  hours   (3.001E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       5.42e-007       1.17         1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

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