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Search term: MF = 'C_{26}H_{27}N_{3}O_{6}'
ChemSpider 2D Image | Ethyl 4-(3-{[1-(4-methoxybenzoyl)-4-piperidinyl]amino}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate | C26H27N3O6

Ethyl 4-(3-{[1-(4-methoxybenzoyl)-4-piperidinyl]amino}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate

  • Molecular FormulaC26H27N3O6
  • Average mass477.509 Da
  • Monoisotopic mass477.189972 Da
  • ChemSpider ID4464626

More details:

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

4-(3-{[1-(4-Méthoxybenzoyl)-4-pipéridinyl]amino}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2,5-dihydro-3-[[1-(4-methoxybenzoyl)-4-piperidinyl]amino]-2,5-dioxo-1H-pyrrol-1-yl]-, ethyl ester [ACD/Index Name]
Ethyl 4-(3-{[1-(4-methoxybenzoyl)-4-piperidinyl]amino}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate [ACD/IUPAC Name]
Ethyl 4-(3-{[1-(4-methoxybenzoyl)piperidin-4-yl]amino}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
Ethyl-4-(3-{[1-(4-methoxybenzoyl)-4-piperidinyl]amino}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoat [German] [ACD/IUPAC Name]
ethyl 4-[3-({1-[(4-methoxyphenyl)carbonyl](4-piperidyl)}amino)-2,5-dioxoazolinyl]benzoate
ethyl 4-[3-({1-[(4-methoxyphenyl)carbonyl]piperidin-4-yl}amino)-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate

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

A4040/0172260 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 685.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.4±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.46
ACD/KOC (pH 5.5): 517.81
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.46
ACD/KOC (pH 7.4): 517.81
Polar Surface Area: 105 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 353.1±5.0 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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-017  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  11.34
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.189E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -18.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1903
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1962  (months      )
   Biowin4 (Primary Survey Model) :   3.7136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2039
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6154
 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):  1.53E-011 Pa (1.15E-013 mm Hg)
  Log Koa (Koawin est  ): 20.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+005 
       Octanol/air (Koa) model:  4.93E+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 = 150.0373 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   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    :  3664
      Log Koc:  3.564 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.053 (BCF = 11.3)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.515E+016  hours   (2.298E+015 days)
    Half-Life from Model Lake : 6.016E+017  hours   (2.507E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       2.71e-006       1.69         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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