ChemSpider 2D Image | N-Benzyl-5-oxo-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl}-3-pyrrolidinecarboxamide | C24H27N3O4

N-Benzyl-5-oxo-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl}-3-pyrrolidinecarboxamide

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2406439

More details:

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

3-Pyrrolidinecarboxamide, 5-oxo-1-[4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-5-oxo-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl}-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-5-oxo-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl}-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-Benzyl-5-oxo-1-{4-[2-oxo-2-(1-pyrrolidinyl)éthoxy]phényl}-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
5-Oxo-1-[4-(2-oxo-2-pyrrolidin-1-yl-ethoxy)-phenyl]-pyrrolidine-3-carboxylic acid benzylamide
639803-81-9 [RN]
N-benzyl-5-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]pyrrolidine-3-carboxamide
N-benzyl-5-oxo-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]phenyl}pyrrolidine-3-carboxamide

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

AH-487/42135564 [DBID]
BAS 06675753 [DBID]
MLS000527829 [DBID]
SMR000120403 [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: 785.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 114.2±3.0 kJ/mol
    Flash Point: 428.6±32.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.65
    ACD/KOC (pH 5.5): 163.00
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.65
    ACD/KOC (pH 7.4): 163.00
    Polar Surface Area: 79 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 331.2±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):  655.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-015  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  288.8
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1500.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.222E-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:  -16.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4373
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0690  (months      )
   Biowin4 (Primary Survey Model) :   3.9379  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2318
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9922
 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):  3.32E-010 Pa (2.49E-012 mm Hg)
  Log Koa (Koawin est  ): 17.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+003 
       Octanol/air (Koa) model:  8.75E+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 =  68.3080 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.879 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    :  1.293E+005
      Log Koc:  5.112 

 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 = 0.104 (BCF = 1.271)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+015  hours   (6.66E+013 days)
    Half-Life from Model Lake : 1.744E+016  hours   (7.266E+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       5.83e-006       3.76         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


    Advertisement