ChemSpider 2D Image | Ethyl 4-(4-acetyl-1-piperazinyl)-3-{[(4-methoxyphenoxy)acetyl]amino}benzoate | C24H29N3O6

Ethyl 4-(4-acetyl-1-piperazinyl)-3-{[(4-methoxyphenoxy)acetyl]amino}benzoate

  • Molecular FormulaC24H29N3O6
  • Average mass455.504 Da
  • Monoisotopic mass455.205627 Da
  • ChemSpider ID12800747

More details:

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

4-(4-Acétyl-1-pipérazinyl)-3-{[2-(4-méthoxyphénoxy)acétyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-acetyl-1-piperazinyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-(4-acetyl-1-piperazinyl)-3-{[(4-methoxyphenoxy)acetyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-(4-acetyl-1-piperazinyl)-3-{[(4-methoxyphenoxy)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(4-Acetyl-piperazin-1-yl)-3-[2-(4-methoxy-phenoxy)-acetylamino]-benzoic acid ethyl ester
765918-72-7 [RN]
AGN-PC-0101KK
AKOS000466253
AP-970/43375236
ethyl 4-(4-acetylpiperazin-1-yl)-3-(2-(4-methoxyphenoxy)acetamido)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 719.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±3.0 kJ/mol
    Flash Point: 388.7±32.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 122.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.70
    ACD/KOC (pH 5.5): 403.21
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.83
    ACD/KOC (pH 7.4): 404.94
    Polar Surface Area: 97 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 363.9±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-014  (Modified Grain method)
    Subcooled liquid VP: 9.97E-012 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):  4.87
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.166E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -16.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1837
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8533  (months      )
   Biowin4 (Primary Survey Model) :   3.6966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4961
   Biowin6 (MITI Non-Linear Model):   0.1305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1814
 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):  1.33E-009 Pa (9.97E-012 mm Hg)
  Log Koa (Koawin est  ): 19.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+003 
       Octanol/air (Koa) model:  4.33E+006 
   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 =  96.0392 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 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    :  3883
      Log Koc:  3.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.035E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.733  years  
  Kb Half-Life at pH 7:      27.333  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.510 (BCF = 32.34)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+015  hours   (5.055E+013 days)
    Half-Life from Model Lake : 1.323E+016  hours   (5.514E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       9.29e-007       2.67         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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