ChemSpider 2D Image | (2E)-4-[(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)(2-phenylethyl)amino]-4-oxo-2-butenoic acid | C22H20N2O5

(2E)-4-[(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)(2-phenylethyl)amino]-4-oxo-2-butenoic acid

  • Molecular FormulaC22H20N2O5
  • Average mass392.405 Da
  • Monoisotopic mass392.137207 Da
  • ChemSpider ID4492229

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-[(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)(2-phenylethyl)amino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)(2-phenylethyl)amino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)(2-phenylethyl)amino]-4-oxobut-2-enoic acid
2-Butenoic acid, 4-[(2,5-dioxo-1-phenyl-3-pyrrolidinyl)(2-phenylethyl)amino]-4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-[(2,5-dioxo-1-phényl-3-pyrrolidinyl)(2-phényléthyl)amino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-[N-(2,5-dioxo-1-phenylazolidin-3-yl)-N-(2-phenylethyl)carbamoyl]prop-2-enoic acid
(E)-4-((2,5-dioxo-1-phenylpyrrolidin-3-yl)(phenethyl)amino)-4-oxobut-2-enoic acid
3-[(2,5-Dioxo-1-phenyl-pyrrolidin-3-yl)-phenethyl-carbamoyl]-acrylic acid
5567-36-2 [RN]
AC1NSJIP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00702641 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 727.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.5±3.0 kJ/mol
    Flash Point: 393.7±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 105.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): -0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.61
    ACD/LogD (pH 7.4): -1.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 95 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 68.7±5.0 dyne/cm
    Molar Volume: 286.4±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-015  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  171.7
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.216 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.541E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -16.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1544
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8138  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0271
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3864
 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):  1.79E-010 Pa (1.34E-012 mm Hg)
  Log Koa (Koawin est  ): 18.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+004 
       Octanol/air (Koa) model:  3.94E+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 =  62.1879 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.1189 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.064 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.033 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4488
      Log Koc:  3.652 

 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: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+015  hours   (9.588E+013 days)
    Half-Life from Model Lake :  2.51E+016  hours   (1.046E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       8.16e-006       4.07         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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