ChemSpider 2D Image | 2-(2,4-dichlorophenyl)-2-[2-(1,3-dioxoisoindol-2-yl)acetamido]-N-(2-methylphenyl)acetamide | C25H19Cl2N3O4

2-(2,4-dichlorophenyl)-2-[2-(1,3-dioxoisoindol-2-yl)acetamido]-N-(2-methylphenyl)acetamide

  • Molecular FormulaC25H19Cl2N3O4
  • Average mass496.342 Da
  • Monoisotopic mass495.075256 Da
  • ChemSpider ID2987773

More details:

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

2-(2,4-dichlorophenyl)-2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]-N-(2-methylphenyl)acetamide
2-(2,4-dichlorophenyl)-2-[2-(1,3-dioxoisoindol-2-yl)acetamido]-N-(2-methylphenyl)acetamide
2-(2,4-Dichlorophenyl)-2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-(2,4-Dichlorophényl)-2-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acétyl]amino}-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenyl)-2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-N-(2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, N-[1-(2,4-dichlorophenyl)-2-[(2-methylphenyl)amino]-2-oxoethyl]-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
2-(2,4-dichlorophenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2-methylphenyl)acetamide
2-(2,4-Dichloro-phenyl)-2-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetylamino]-N-o-tolyl-acetamide
295345-48-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 756.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.2±3.0 kJ/mol
    Flash Point: 411.1±32.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 128.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2088.41
    ACD/KOC (pH 5.5): 8277.86
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2088.39
    ACD/KOC (pH 7.4): 8277.78
    Polar Surface Area: 96 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 66.1±3.0 dyne/cm
    Molar Volume: 341.7±3.0 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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  809.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-020  (Modified Grain method)
    Subcooled liquid VP: 1.8E-016 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):  0.3497
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25634 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.555E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -18.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6214
   Biowin2 (Non-Linear Model)     :   0.1080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5058  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3274
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4666
 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):  2.4E-014 Pa (1.8E-016 mm Hg)
  Log Koa (Koawin est  ): 22.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+008 
       Octanol/air (Koa) model:  3.91E+009 
   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 =  46.6048 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.754 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    :  1.658E+004
      Log Koc:  4.220 

 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 = 2.307 (BCF = 202.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+017  hours   (4.455E+015 days)
    Half-Life from Model Lake : 1.166E+018  hours   (4.86E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000323        5.51         1000       
   Water     4.17            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

    Click to predict properties on the Chemicalize site


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