ChemSpider 2D Image | 1-[2,5-Dioxo-1-(4-phenoxyphenyl)-3-pyrrolidinyl]-4-piperidinecarboxamide | C22H23N3O4

1-[2,5-Dioxo-1-(4-phenoxyphenyl)-3-pyrrolidinyl]-4-piperidinecarboxamide

  • Molecular FormulaC22H23N3O4
  • Average mass393.436 Da
  • Monoisotopic mass393.168854 Da
  • ChemSpider ID2204761

More details:

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

1-[2,5-Dioxo-1-(4-phenoxyphenyl)-3-pyrrolidinyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[2,5-Dioxo-1-(4-phenoxyphenyl)-3-pyrrolidinyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[2,5-Dioxo-1-(4-phénoxyphényl)-3-pyrrolidinyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2,5-dioxo-1-(4-phenoxyphenyl)-3-pyrrolidinyl]- [ACD/Index Name]
1-[2,5-dioxo-1-(4-phenoxyphenyl)azolidin-3-yl]piperidine-4-carboxamide
1-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxamide
1-[2,5-Dioxo-1-(4-phenoxy-phenyl)-pyrrolidin-3-yl]-piperidine-4-carboxylic acid amide
1-[2,5-dioxo-1-(4-phenoxyphenyl)tetrahydro-1H-pyrrol-3-yl]-4-piperidinecarboxamide
489399-25-9 [RN]

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

BAS 05289610 [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: 687.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.5±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 2.24
    ACD/KOC (pH 5.5): 56.67
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.06
    ACD/KOC (pH 7.4): 77.45
    Polar Surface Area: 93 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 297.1±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-015  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  434.9
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1928.7 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 :   4.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -15.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8251
   Biowin2 (Non-Linear Model)     :   0.8741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9846  (months      )
   Biowin4 (Primary Survey Model) :   3.2795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0238
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7905
 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):  1.73E-010 Pa (1.3E-012 mm Hg)
  Log Koa (Koawin est  ): 16.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+004 
       Octanol/air (Koa) model:  1.49E+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 = 153.3901 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 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    :  4.629E+004
      Log Koc:  4.666 

 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 = 0.101 (BCF = 1.261)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.627E+014  hours   (1.095E+013 days)
    Half-Life from Model Lake : 2.866E+015  hours   (1.194E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.79e-005       1.67         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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