ChemSpider 2D Image | 3-[(2,4-Dichlorobenzyl)amino]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione | C19H18Cl2N2O3

3-[(2,4-Dichlorobenzyl)amino]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC19H18Cl2N2O3
  • Average mass393.264 Da
  • Monoisotopic mass392.069458 Da
  • ChemSpider ID2158453

More details:

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

2,5-Pyrrolidinedione, 3-[[(2,4-dichlorophenyl)methyl]amino]-1-(4-ethoxyphenyl)- [ACD/Index Name]
3-[(2,4-Dichlorbenzyl)amino]-1-(4-ethoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(2,4-Dichlorobenzyl)amino]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(2,4-Dichlorobenzyl)amino]-1-(4-éthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[(2,4-dichlorobenzyl)amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
3-[(2,4-dichlorophenyl)methylamino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
3-{[(2,4-dichlorophenyl)methyl]amino}-1-(4-ethoxyphenyl)azolidine-2,5-dione
3-{[(2,4-dichlorophenyl)methyl]amino}-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
357613-72-0 [RN]

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

A2335/0098516 [DBID]
BIM-0044117.P001 [DBID]
CBMicro_044070 [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: 613.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.6±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 101.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.70
    ACD/KOC (pH 5.5): 740.21
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 71.94
    ACD/KOC (pH 7.4): 742.70
    Polar Surface Area: 59 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 59.8±5.0 dyne/cm
    Molar Volume: 282.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  8.398
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8545 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 :   2.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.427E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4812
   Biowin2 (Non-Linear Model)     :   0.0374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8832  (months      )
   Biowin4 (Primary Survey Model) :   3.0701  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1332
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4226
 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):  5.16E-008 Pa (3.87E-010 mm Hg)
  Log Koa (Koawin est  ): 13.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.1 
       Octanol/air (Koa) model:  3.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8074 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 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    :  9416
      Log Koc:  3.974 

 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 = 1.647 (BCF = 44.4)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.664E+008  hours   (2.36E+007 days)
    Half-Life from Model Lake : 6.179E+009  hours   (2.574E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.0228          2.04         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.353           1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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