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Search term: MF = 'C_{24}H_{27}N_{3}O_{4}'

ChemSpider 2D Image | 3-[(1-Benzoyl-4-piperidinyl)amino]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione | C24H27N3O4

3-[(1-Benzoyl-4-piperidinyl)amino]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2268803

More details:






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

2,5-Pyrrolidinedione, 3-[(1-benzoyl-4-piperidinyl)amino]-1-(4-ethoxyphenyl)- [ACD/Index Name]
3-[(1-Benzoyl-4-piperidinyl)amino]-1-(4-ethoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(1-Benzoyl-4-piperidinyl)amino]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(1-Benzoyl-4-pipéridinyl)amino]-1-(4-éthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[(1-Benzoylpiperidin-4-yl)amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
1-(4-ethoxyphenyl)-3-{[1-(phenylcarbonyl)(4-piperidyl)]amino}azolidine-2,5-dione
1-(4-ethoxyphenyl)-3-{[1-(phenylcarbonyl)piperidin-4-yl]amino}pyrrolidine-2,5-dione
3-(1-Benzoyl-piperidin-4-ylamino)-1-(4-ethoxy-phenyl)-pyrrolidine-2,5-dione
4-piperidinamine, 1-benzoyl-N-[1-(4-ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-

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

A3845/0163293 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 686.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.7±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 116.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 102.96
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 107.04
Polar Surface Area: 79 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 326.0±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-015  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  198.4
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -15.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1709
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2018  (months      )
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0606
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5919
 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):  4.03E-010 Pa (3.02E-012 mm Hg)
  Log Koa (Koawin est  ): 16.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+003 
       Octanol/air (Koa) model:  1.51E+004 
   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 = 172.2653 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 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    :  7820
      Log Koc:  3.893 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.251 (BCF = 1.782)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.742E+014  hours   (7.259E+012 days)
    Half-Life from Model Lake :   1.9E+015  hours   (7.918E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.16e-005       1.49         1000       
   Water     39.7            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr




                    

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