ChemSpider 2D Image | N-[4-(4-Acetyl-piperazin-1-yl)-3-chloro-phenyl]-2-p-tolyloxy-acetamide | C21H24ClN3O3

N-[4-(4-Acetyl-piperazin-1-yl)-3-chloro-phenyl]-2-p-tolyloxy-acetamide

  • Molecular FormulaC21H24ClN3O3
  • Average mass401.887 Da
  • Monoisotopic mass401.150604 Da
  • ChemSpider ID2268964

More details:

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

Acetamide, N-[4-(4-acetyl-1-piperazinyl)-3-chlorophenyl]-2-(4-methylphenoxy)- [ACD/Index Name]
N-[4-(4-Acetyl-1-piperazinyl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(4-Acétyl-1-pipérazinyl)-3-chlorophényl]-2-(4-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-[4-(4-Acetyl-1-piperazinyl)-3-chlorphenyl]-2-(4-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
N-[4-(4-Acetyl-piperazin-1-yl)-3-chloro-phenyl]-2-p-tolyloxy-acetamide
876898-83-8 [RN]
AC1MH6PI
AGN-PC-0KNN60
AKOS000476302
More...

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

BAS 11781099 [DBID]
ZINC04412789 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 662.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.7±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.85
    ACD/KOC (pH 5.5): 1444.68
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 184.38
    ACD/KOC (pH 7.4): 1456.74
    Polar Surface Area: 62 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 313.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-013  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  4.909
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -13.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7754
   Biowin2 (Non-Linear Model)     :   0.7810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6082  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1140
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1722
 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):  3.51E-008 Pa (2.63E-010 mm Hg)
  Log Koa (Koawin est  ): 16.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.6 
       Octanol/air (Koa) model:  6.55E+003 
   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 =  99.0444 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 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    :  1.656E+004
      Log Koc:  4.219 

 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 = 1.810 (BCF = 64.49)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.028E+011  hours   (2.928E+010 days)
    Half-Life from Model Lake : 7.667E+012  hours   (3.195E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       1.81e-005       2.59         1000       
   Water     5.53            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.31            3.89e+004    0          
     Persistence Time: 7.15e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement