ChemSpider 2D Image | Methyl 4-(4-acetyl-1-piperazinyl)-3-{[(4-chlorophenoxy)acetyl]amino}benzoate | C22H24ClN3O5

Methyl 4-(4-acetyl-1-piperazinyl)-3-{[(4-chlorophenoxy)acetyl]amino}benzoate

  • Molecular FormulaC22H24ClN3O5
  • Average mass445.896 Da
  • Monoisotopic mass445.140442 Da
  • ChemSpider ID2413828

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

4-(4-Acétyl-1-pipérazinyl)-3-{[2-(4-chlorophénoxy)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-acetyl-1-piperazinyl)-3-[[2-(4-chlorophenoxy)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-(4-acetyl-1-piperazinyl)-3-{[(4-chlorophenoxy)acetyl]amino}benzoate [ACD/IUPAC Name]
Methyl-4-(4-acetyl-1-piperazinyl)-3-{[(4-chlorphenoxy)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(4-Acetyl-piperazin-1-yl)-3-[2-(4-chloro-phenoxy)-acetylamino]-benzoic acid methyl ester
765934-74-5 [RN]
AC1MKS0D
AGN-PC-0KQ07T
AKOS000460860
benzoic acid, 4-(4-acetyl-1-piperazinyl)-3-[[(4-chlorophenoxy)acetyl]amino]-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12517696 [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: 707.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.7±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 70.65
    ACD/KOC (pH 5.5): 732.24
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.95
    ACD/KOC (pH 7.4): 735.41
    Polar Surface Area: 88 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 335.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-014  (Modified Grain method)
    Subcooled liquid VP: 2.72E-011 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):  4.856
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.237E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -15.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8740
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7260  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2858
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7081
 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):  3.63E-009 Pa (2.72E-011 mm Hg)
  Log Koa (Koawin est  ): 18.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  827 
       Octanol/air (Koa) model:  5.36E+005 
   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 =  81.2905 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 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    :  4791
      Log Koc:  3.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.507E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.582  years  
  Kb Half-Life at pH 7:      25.816  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.566 (BCF = 36.78)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+014  hours   (5.283E+012 days)
    Half-Life from Model Lake : 1.383E+015  hours   (5.764E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.28e-006       3.16         1000       
   Water     7.26            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.176           3.89e+004    0          
     Persistence Time: 6.31e+003 hr

    Click to predict properties on the Chemicalize site


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