ChemSpider 2D Image | Ethyl 4-({[4-(2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}ethyl)-1-piperazinyl]acetyl}amino)benzoate | C26H36N4O5

Ethyl 4-({[4-(2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}ethyl)-1-piperazinyl]acetyl}amino)benzoate

  • Molecular FormulaC26H36N4O5
  • Average mass484.588 Da
  • Monoisotopic mass484.268585 Da
  • ChemSpider ID576240

More details:

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

4-({2-[4-(2-{[(4,4-Diméthyl-2,6-dioxocyclohexylidène)méthyl]amino}éthyl)-1-pipérazinyl]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[4-[2-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]ethyl]-1-piperazinyl]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[4-(2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}ethyl)-1-piperazinyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl 4-({[4-(2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetyl}amino)benzoate
Ethyl-4-({[4-(2-{[(4,4-dimethyl-2,6-dioxocyclohexyliden)methyl]amino}ethyl)-1-piperazinyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
841207-70-3 [RN]
benzoic acid, 4-[[[4-[2-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]ethyl]-1-piperazinyl]acetyl]amino]-, ethyl ester
ethyl 4-(2-(4-(2-(((4,4-dimethyl-2,6-dioxocyclohexylidene)methyl)amino)ethyl)piperazin-1-yl)acetamido)benzoate
ethyl 4-[[2-[4-[2-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methylamino]ethyl]piperazin-1-yl]acetyl]amino]benzoate

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

MLS000040517 [DBID]
SMR000043046 [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: 690.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.2±3.0 kJ/mol
    Flash Point: 371.5±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 134.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 1.45
    ACD/KOC (pH 5.5): 18.23
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 27.52
    ACD/KOC (pH 7.4): 346.13
    Polar Surface Area: 108 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 397.9±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-015  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  183.5
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3356e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.011E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -24.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4742
   Biowin2 (Non-Linear Model)     :   0.0445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4720  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2639
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9605
 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):  1.99E-010 Pa (1.49E-012 mm Hg)
  Log Koa (Koawin est  ): 25.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+004 
       Octanol/air (Koa) model:  2.64E+012 
   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 = 315.5855 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.403 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1252
      Log Koc:  3.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.768E+022  hours   (3.653E+021 days)
    Half-Life from Model Lake : 9.565E+023  hours   (3.985E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.55e-013       0.809        1000       
   Water     49.3            4.32e+003    1000       
   Soil      50.6            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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