ChemSpider 2D Image | 3-[(4-Methoxybenzyl)amino]-1-(4-propoxyphenyl)-2,5-pyrrolidinedione | C21H24N2O4

3-[(4-Methoxybenzyl)amino]-1-(4-propoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC21H24N2O4
  • Average mass368.426 Da
  • Monoisotopic mass368.173615 Da
  • ChemSpider ID2131463

More details:

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

2,5-Pyrrolidinedione, 3-[[(4-methoxyphenyl)methyl]amino]-1-(4-propoxyphenyl)- [ACD/Index Name]
3-(4-Methoxy-benzylamino)-1-(4-propoxy-phenyl)-pyrrolidine-2,5-dione
3-[(4-Methoxybenzyl)amino]-1-(4-propoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(4-Methoxybenzyl)amino]-1-(4-propoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(4-Méthoxybenzyl)amino]-1-(4-propoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[(4-methoxybenzyl)amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
3-[(4-methoxyphenyl)methylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
3-{[(4-methoxyphenyl)methyl]amino}-1-(4-propoxyphenyl)azolidine-2,5-dione
339989-44-5 [RN]

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

A1717/0073245 [DBID]
BAS 00702707 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 606.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.5±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 102.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 23.98
    ACD/KOC (pH 5.5): 322.91
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.19
    ACD/KOC (pH 7.4): 379.61
    Polar Surface Area: 68 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 298.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 4.39E-010 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):  48.86
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.038 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 :   2.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -10.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1817
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4109
 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):  5.85E-008 Pa (4.39E-010 mm Hg)
  Log Koa (Koawin est  ): 13.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.3 
       Octanol/air (Koa) model:  4.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9308 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 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    :  4616
      Log Koc:  3.664 

 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 = 1.095 (BCF = 12.45)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.836E+009  hours   (1.598E+008 days)
    Half-Life from Model Lake : 4.184E+010  hours   (1.743E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.00757         1.65         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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