ChemSpider 2D Image | Methyl 4-(4-ethyl-1-piperazinyl)-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}benzoate | C26H35N3O4

Methyl 4-(4-ethyl-1-piperazinyl)-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}benzoate

  • Molecular FormulaC26H35N3O4
  • Average mass453.574 Da
  • Monoisotopic mass453.262756 Da
  • ChemSpider ID4088300

More details:

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

4-(4-Éthyl-1-pipérazinyl)-3-{[2-(2-isopropyl-5-méthylphénoxy)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-ethyl-1-piperazinyl)-3-[[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-(4-ethyl-1-piperazinyl)-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}benzoate [ACD/IUPAC Name]
Methyl 4-(4-ethylpiperazin-1-yl)-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}benzoate
Methyl-4-(4-ethyl-1-piperazinyl)-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(4-Ethyl-piperazin-1-yl)-3-[2-(2-isopropyl-5-methyl-phenoxy)-acetylamino]-benzoic acid methyl ester
765919-81-1 [RN]
benzoic acid, 4-(4-ethyl-1-piperazinyl)-3-[[[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]-, methyl ester
methyl 4-(4-ethylpiperazin-1-yl)-3-({[5-methyl-2-(propan-2-yl)phenoxy]acetyl}amino)benzoate
methyl 4-(4-ethylpiperazin-1-yl)-3-(2-(2-isopropyl-5-methylphenoxy)acetamido)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 648.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.7±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 130.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 17.07
    ACD/KOC (pH 5.5): 71.13
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 734.74
    ACD/KOC (pH 7.4): 3060.87
    Polar Surface Area: 71 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 396.1±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-013  (Modified Grain method)
    Subcooled liquid VP: 9.26E-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):  0.04082
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -15.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7467
   Biowin2 (Non-Linear Model)     :   0.9085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1190
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3037
 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):  1.23E-008 Pa (9.26E-011 mm Hg)
  Log Koa (Koawin est  ): 20.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  243 
       Octanol/air (Koa) model:  7.83E+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 = 216.6770 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 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    :  7.444E+004
      Log Koc:  4.872 

 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 = 3.393 (BCF = 2473)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.793E+013  hours   (3.247E+012 days)
    Half-Life from Model Lake : 8.502E+014  hours   (3.542E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       3.52e-007       1.18         1000       
   Water     2.31            4.32e+003    1000       
   Soil      75.4            8.64e+003    1000       
   Sediment  22.3            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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