ChemSpider 2D Image | 3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione | C23H28N2O5

3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID2152329

More details:






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

2,5-Pyrrolidinedione, 3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]-1-(4-ethoxyphenyl)- [ACD/Index Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-ethoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(3,4-Diméthoxyphényl)éthyl](méthyl)amino}-1-(4-éthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione
3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
3-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-1-(4-ethoxy-phenyl)-pyrrolidine-2,5-dione
355134-81-5 [RN]

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

BAS 01268178 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 627.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.6±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 113.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 25.72
    ACD/KOC (pH 5.5): 332.91
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.37
    ACD/KOC (pH 7.4): 418.95
    Polar Surface Area: 68 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 53.4±5.0 dyne/cm
    Molar Volume: 334.9±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) =  1.88
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  595.03  (Adapted Stein & Brown method)
        Melting Pt (deg C):  256.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.92E-013  (Modified Grain method)
        Subcooled liquid VP: 9.94E-011 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):  62.99
           log Kow used: 1.88 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.548 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 :   3.80E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.516E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.88  (KowWin est)
      Log Kaw used:  -11.809  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.689
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7963
       Biowin2 (Non-Linear Model)     :   0.9047
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7836  (months      )
       Biowin4 (Primary Survey Model) :   3.1274  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1203
       Biowin6 (MITI Non-Linear Model):   0.0111
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8414
     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):  1.33E-008 Pa (9.94E-011 mm Hg)
      Log Koa (Koawin est  ): 13.689
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  226 
           Octanol/air (Koa) model:  12 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 179.9235 E-12 cm3/molecule-sec
          Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.713 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    :  1.832E+004
          Log Koc:  4.263 
    
     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 = 0.751 (BCF = 5.635)
           log Kow used: 1.88 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.129E+010  hours   (1.304E+009 days)
        Half-Life from Model Lake : 3.414E+011  hours   (1.422E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.15  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.05  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       0.00422         1.43         1000       
       Water     26.3            1.44e+003    1000       
       Soil      73.6            2.88e+003    1000       
       Sediment  0.0908          1.3e+004     0          
         Persistence Time: 1.7e+003 hr
    
    
    
    
                        

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