ChemSpider 2D Image | 3,5-Dichloro-N-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-N-(4-methylphenyl)benzamide | C26H22Cl2N2O3

3,5-Dichloro-N-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-N-(4-methylphenyl)benzamide

  • Molecular FormulaC26H22Cl2N2O3
  • Average mass481.371 Da
  • Monoisotopic mass480.100739 Da
  • ChemSpider ID4394187

More details:

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

3,5-Dichlor-N-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-N-(4-methylphenyl)benzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-N-(4-methylphenyl)benzamide [ACD/IUPAC Name]
3,5-Dichloro-N-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-N-(4-méthylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dichloro-N-[4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)butyl]-N-(4-methylphenyl)- [ACD/Index Name]
3,5-dichloro-N-(4-(1,3-dioxoisoindolin-2-yl)butyl)-N-(p-tolyl)benzamide
3,5-dichloro-N-[4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butyl]-N-(4-methylphenyl)benzamide
3,5-dichloro-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)benzamide
313231-02-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 649.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.3±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 129.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.59
    ACD/LogD (pH 5.5): 5.96
    ACD/BCF (pH 5.5): 19813.66
    ACD/KOC (pH 5.5): 41433.67
    ACD/LogD (pH 7.4): 5.96
    ACD/BCF (pH 7.4): 19813.66
    ACD/KOC (pH 7.4): 41433.67
    Polar Surface Area: 58 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 355.1±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-016  (Modified Grain method)
    Subcooled liquid VP: 2.86E-013 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):  0.002582
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.642E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4184
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5931  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2515
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8539
 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):  3.81E-011 Pa (2.86E-013 mm Hg)
  Log Koa (Koawin est  ): 18.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+004 
       Octanol/air (Koa) model:  1.8E+006 
   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 =  43.7592 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.933 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    :  4.204E+005
      Log Koc:  5.624 

 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 = 4.315 (BCF = 2.065e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+011  hours   (4.956E+009 days)
    Half-Life from Model Lake : 1.298E+012  hours   (5.406E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.0155          5.87         1000       
   Water     0.946           4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  51.6            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

    Click to predict properties on the Chemicalize site


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