ChemSpider 2D Image | Methyl 4-(4-benzoyl-1-piperazinyl)-3-{[(2-methylphenoxy)acetyl]amino}benzoate | C28H29N3O5

Methyl 4-(4-benzoyl-1-piperazinyl)-3-{[(2-methylphenoxy)acetyl]amino}benzoate

  • Molecular FormulaC28H29N3O5
  • Average mass487.547 Da
  • Monoisotopic mass487.210724 Da
  • ChemSpider ID12808266

More details:

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

4-(4-Benzoyl-1-pipérazinyl)-3-{[2-(2-méthylphénoxy)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-benzoyl-1-piperazinyl)-3-[[2-(2-methylphenoxy)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-(4-benzoyl-1-piperazinyl)-3-{[(2-methylphenoxy)acetyl]amino}benzoate [ACD/IUPAC Name]
Methyl 4-(4-benzoylpiperazin-1-yl)-3-{[(2-methylphenoxy)acetyl]amino}benzoate
Methyl-4-(4-benzoyl-1-piperazinyl)-3-{[(2-methylphenoxy)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(4-Benzoyl-piperazin-1-yl)-3-(2-o-tolyloxy-acetylamino)-benzoic acid methyl ester
765918-31-8 [RN]
AGN-PC-0101JU
AKOS000467139
AP-970/43374598
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 733.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.0±3.0 kJ/mol
    Flash Point: 397.3±32.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 136.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 279.95
    ACD/KOC (pH 5.5): 1962.22
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 281.03
    ACD/KOC (pH 7.4): 1969.76
    Polar Surface Area: 88 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 385.4±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-016  (Modified Grain method)
    Subcooled liquid VP: 5.04E-013 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):  0.2942
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -15.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2193
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7878  (months      )
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2379
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8570
 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):  6.72E-011 Pa (5.04E-013 mm Hg)
  Log Koa (Koawin est  ): 19.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+004 
       Octanol/air (Koa) model:  2.4E+007 
   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 = 103.1842 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 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    :  4.66E+004
      Log Koc:  4.668 

 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 = 2.425 (BCF = 266.1)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.504E+014  hours   (1.877E+013 days)
    Half-Life from Model Lake : 4.914E+015  hours   (2.047E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       5.24e-005       2.49         1000       
   Water     8.42            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement