ChemSpider 2D Image | 2-[4-(3-Chloro-4-methylphenyl)-1-piperazinyl]-N-(4-methoxyphenyl)acetamide | C20H24ClN3O2

2-[4-(3-Chloro-4-methylphenyl)-1-piperazinyl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC20H24ClN3O2
  • Average mass373.876 Da
  • Monoisotopic mass373.155701 Da
  • ChemSpider ID858884

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

1-Piperazineacetamide, 4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)- [ACD/Index Name]
2-[4-(3-Chlor-4-methylphenyl)-1-piperazinyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(3-Chloro-4-methylphenyl)-1-piperazinyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[4-(3-Chloro-4-méthylphényl)-1-pipérazinyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[4-(3-Chloro-4-methylphenyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
2-(4-(3-chloro-4-methylphenyl)piperazin-1-yl)-N-(4-methoxyphenyl)acetamide
667891-28-3 [RN]
AC1LKI8R
AGN-PC-0JZ2AU
AKOS002242686
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/41972190 [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: 595.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.1±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 288.20
    ACD/KOC (pH 5.5): 1705.58
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 504.80
    ACD/KOC (pH 7.4): 2987.49
    Polar Surface Area: 45 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 303.5±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-011  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  3.098
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.844E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -13.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3733
   Biowin2 (Non-Linear Model)     :   0.0375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4696  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0141
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6792
 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):  7.95E-007 Pa (5.96E-009 mm Hg)
  Log Koa (Koawin est  ): 16.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  1.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.8460 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.767E+004
      Log Koc:  4.442 

 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 = 2.145 (BCF = 139.8)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.632E+011  hours   (2.347E+010 days)
    Half-Life from Model Lake : 6.144E+012  hours   (2.56E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       7.76e-007       1.01         1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.841           3.89e+004    0          
     Persistence Time: 7.83e+003 hr

    Click to predict properties on the Chemicalize site


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