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

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

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID2130732

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

2,5-Pyrrolidinedione, 3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-propoxyphenyl)- [ACD/Index Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-(4-propoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-(4-propoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-1-(4-propoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
3-([2-(3,4-DIMETHOXYPHENYL)ETHYL]AMINO)-1-(4-PROPOXYPHENYL)PYRROLIDINE-2,5-DIONE
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-1-(4-propoxy-phenyl)-pyrrolidine-2,5-dione
3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1-(4-propoxyphenyl)azolidine-2,5-dione
340696-61-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1768/0074921 [DBID]
BAS 00583900 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 637.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.1±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 113.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 12.35
    ACD/KOC (pH 5.5): 198.71
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.06
    ACD/KOC (pH 7.4): 242.27
    Polar Surface Area: 77 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 53.1±5.0 dyne/cm
    Molar Volume: 336.1±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) =  2.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  605.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  261.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
        Subcooled liquid VP: 5.31E-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):  36.33
           log Kow used: 2.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.3006 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 :   2.30E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.032E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.16  (KowWin est)
      Log Kaw used:  -12.027  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.187
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1554
       Biowin2 (Non-Linear Model)     :   0.9963
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0629  (months      )
       Biowin4 (Primary Survey Model) :   3.4587  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2874
       Biowin6 (MITI Non-Linear Model):   0.0285
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5163
     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):  7.08E-009 Pa (5.31E-011 mm Hg)
      Log Koa (Koawin est  ): 14.187
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  424 
           Octanol/air (Koa) model:  37.8 
       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 = 179.9294 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    :  2.72E+004
          Log Koc:  4.435 
    
     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 = 0.966 (BCF = 9.256)
           log Kow used: 2.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.17E+010  hours   (2.154E+009 days)
        Half-Life from Model Lake :  5.64E+011  hours   (2.35E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.42  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.32  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     20.4            1.44e+003    1000       
       Soil      79.5            2.88e+003    1000       
       Sediment  0.0993          1.3e+004     0          
         Persistence Time: 1.94e+003 hr
    
    
    
    
                        

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