ChemSpider 2D Image | 1'-[1-(4-Ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-1,4'-bipiperidine-4'-carboxamide | C23H32N4O4

1'-[1-(4-Ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-1,4'-bipiperidine-4'-carboxamide

  • Molecular FormulaC23H32N4O4
  • Average mass428.525 Da
  • Monoisotopic mass428.242371 Da
  • ChemSpider ID2158763

More details:

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

[1,4'-Bipiperidine]-4'-carboxamide, 1'-[1-(4-ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]- [ACD/Index Name]
1'-[1-(4-Ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-1,4'-bipiperidin-4'-carboxamid [German] [ACD/IUPAC Name]
1'-[1-(4-Ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-1,4'-bipiperidine-4'-carboxamide [ACD/IUPAC Name]
1'-[1-(4-Éthoxyphényl)-2,5-dioxo-3-pyrrolidinyl]-1,4'-bipipéridine-4'-carboxamide [French] [ACD/IUPAC Name]
1'-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[1,4'-bipiperidine]-4'-carboxamide
1'-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1,4'-bipiperidine-4'-carboxamide
1'-[1-(4-Ethoxy-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-[1,4']bipiperidinyl-4'-carboxylic acid amide
1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
381185-87-1 [RN]

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

BAS 01915501 [DBID]
BIM-0044358.P001 [DBID]
CBMicro_044189 [DBID]
EU-0006983 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 693.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 373.4±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.32
    ACD/KOC (pH 7.4): 32.29
    Polar Surface Area: 96 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 336.7±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-016  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  783.2
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66768 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 :   1.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -17.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2911
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4181  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0505
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6337
 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):  7.77E-011 Pa (5.83E-013 mm Hg)
  Log Koa (Koawin est  ): 17.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E+004 
       Octanol/air (Koa) model:  1.15E+005 
   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 = 242.8817 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 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    :  6.155E+004
      Log Koc:  4.789 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.482E+015  hours   (3.117E+014 days)
    Half-Life from Model Lake : 8.162E+016  hours   (3.401E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.76e-006       1.06         1000       
   Water     51.6            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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