ChemSpider 2D Image | 4-{[1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl](2-phenylethyl)amino}-4-oxobutanoic acid | C22H21ClN2O5

4-{[1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl](2-phenylethyl)amino}-4-oxobutanoic acid

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID2142631

More details:

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

4-{[1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl](2-phenylethyl)amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl](2-phenylethyl)amino}-4-oxobutanoic acid
4-{[1-(4-Chlorphenyl)-2,5-dioxo-3-pyrrolidinyl](2-phenylethyl)amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[1-(4-chlorophényl)-2,5-dioxo-3-pyrrolidinyl](2-phényléthyl)amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl](2-phenylethyl)amino]-4-oxo- [ACD/Index Name]
3-{N-[1-(4-chlorophenyl)-2,5-dioxoazolidin-3-yl]-N-(2-phenylethyl)carbamoyl}propanoic acid
355142-93-7 [RN]
4-((1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl)(phenethyl)amino)-4-oxobutanoic acid
4-[[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl](2-phenylethyl)amino]-4-oxobutanoic acid
4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl](2-phenylethyl)amino]-4-oxobutanoic acid

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

A1914/0080459 [DBID]
BAS 00867339 [DBID]
BIM-0032343.P001 [DBID]
CBMicro_032563 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 742.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.6±3.0 kJ/mol
    Flash Point: 402.9±32.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 110.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 6.65
    ACD/KOC (pH 5.5): 68.45
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.08
    Polar Surface Area: 95 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 303.9±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) =  1.36
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  681.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  297.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.88E-016  (Modified Grain method)
        Subcooled liquid VP: 5.29E-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):  140.6
           log Kow used: 1.36 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  27.277 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.49E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.959E-018 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.36  (KowWin est)
      Log Kaw used:  -16.215  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.575
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8265
       Biowin2 (Non-Linear Model)     :   0.6488
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3024  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5910  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0511
       Biowin6 (MITI Non-Linear Model):   0.0033
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7124
     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):  7.05E-011 Pa (5.29E-013 mm Hg)
      Log Koa (Koawin est  ): 17.575
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.25E+004 
           Octanol/air (Koa) model:  9.23E+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 =  50.0812 E-12 cm3/molecule-sec
          Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.563 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    :  7269
          Log Koc:  3.861 
     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: 1.36 (estimated)
     Volatilization from Water:
        Henry LC:  1.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.138E+014  hours   (3.391E+013 days)
        Half-Life from Model Lake : 8.877E+015  hours   (3.699E+014 days)
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       6.66e-005       5.13         1000       
       Water     35.5            900          1000       
       Soil      64.4            1.8e+003     1000       
       Sediment  0.0837          8.1e+003     0          
         Persistence Time: 1.14e+003 hr

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