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Search term: MF = 'C_{24}H_{26}N_{2}O_{7}'
ChemSpider 2D Image | 4-{[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl][2-(4-methoxyphenyl)ethyl]amino}-4-oxobutanoic acid | C24H26N2O7

4-{[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl][2-(4-methoxyphenyl)ethyl]amino}-4-oxobutanoic acid

  • Molecular FormulaC24H26N2O7
  • Average mass454.472 Da
  • Monoisotopic mass454.174011 Da
  • ChemSpider ID2374628

More details:

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

4-{[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl][2-(4-methoxyphenyl)ethyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl][2-(4-methoxyphenyl)ethyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
4-{[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl][2-(4-methoxyphenyl)ethyl]amino}-4-oxobutanoic acid
Acide 4-{[1-(4-méthoxyphényl)-2,5-dioxo-3-pyrrolidinyl][2-(4-méthoxyphényl)éthyl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl][2-(4-methoxyphenyl)ethyl]amino]-4-oxo- [ACD/Index Name]
355143-00-9 [RN]
4-((4-methoxyphenethyl)(1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl)amino)-4-oxobutanoic acid
4-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobutanoic acid

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

BAS 00867443 [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: 770.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 117.6±3.0 kJ/mol
    Flash Point: 419.6±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 118.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 22.70
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 336.4±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-017  (Modified Grain method)
    Subcooled liquid VP: 9.08E-014 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):  250.6
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -18.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1325
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2496
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2360
 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):  1.21E-011 Pa (9.08E-014 mm Hg)
  Log Koa (Koawin est  ): 19.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+005 
       Octanol/air (Koa) model:  6.31E+006 
   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 =  80.7180 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.590 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    :  2274
      Log Koc:  3.357 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+017  hours   (7.366E+015 days)
    Half-Life from Model Lake : 1.929E+018  hours   (8.036E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.21e-006       3.18         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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