ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-[(4-methoxybenzyl)amino]-2,5-pyrrolidinedione | C18H17ClN2O3

1-(4-Chlorophenyl)-3-[(4-methoxybenzyl)amino]-2,5-pyrrolidinedione

  • Molecular FormulaC18H17ClN2O3
  • Average mass344.792 Da
  • Monoisotopic mass344.092773 Da
  • ChemSpider ID2130697

More details:

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

1-(4-Chloro-phenyl)-3-(4-methoxy-benzylamino)-pyrrolidine-2,5-dione
1-(4-Chlorophenyl)-3-[(4-methoxybenzyl)amino]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-[(4-méthoxybenzyl)amino]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-chlorophenyl)-3-[(4-methoxybenzyl)amino]pyrrolidine-2,5-dione
1-(4-Chlorphenyl)-3-[(4-methoxybenzyl)amino]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-chlorophenyl)-3-[[(4-methoxyphenyl)methyl]amino]- [ACD/Index Name]
1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-2,5-dione
1-(4-chlorophenyl)-3-{[(4-methoxyphenyl)methyl]amino}azolidine-2,5-dione
340696-62-0 [RN]

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

BAS 00702706 [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: 587.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.0±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 28.89
    ACD/KOC (pH 5.5): 370.40
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.52
    ACD/KOC (pH 7.4): 429.73
    Polar Surface Area: 59 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 255.0±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-009 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):  154.8
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.099 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 :   2.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.015E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -10.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6867
   Biowin2 (Non-Linear Model)     :   0.3671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1969  (months      )
   Biowin4 (Primary Survey Model) :   3.3053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0363
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1418
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 11.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  0.234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.8629 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3088
      Log Koc:  3.490 

 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 = 0.773 (BCF = 5.929)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.227E+008  hours   (2.178E+007 days)
    Half-Life from Model Lake : 5.702E+009  hours   (2.376E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00818         1.86         1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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