ChemSpider 2D Image | N-(3,5-Dichlorophenyl)-4-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide | C20H20Cl2N2O2

N-(3,5-Dichlorophenyl)-4-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide

  • Molecular FormulaC20H20Cl2N2O2
  • Average mass391.291 Da
  • Monoisotopic mass390.090179 Da
  • ChemSpider ID2953845

More details:

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

2H-Isoindole-2-acetamide, N-(3,5-dichlorophenyl)-1,3-dihydro-α-(2-methylpropyl)-1-oxo- [ACD/Index Name]
N-(3,5-Dichlorophenyl)-4-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide [ACD/IUPAC Name]
N-(3,5-Dichlorophényl)-4-méthyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide [French] [ACD/IUPAC Name]
N-(3,5-Dichlorphenyl)-4-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamid [German] [ACD/IUPAC Name]
478040-43-6 [RN]
MFCD02186149 [MDL number]
N-(3,5-dichlorophenyl)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

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

Bionet1_003992 [DBID]
CDS1_001448 [DBID]
DivK1c_002488 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 588.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.8±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1547.19
    ACD/KOC (pH 5.5): 6678.41
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1547.15
    ACD/KOC (pH 7.4): 6678.24
    Polar Surface Area: 49 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 293.0±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-012  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  1.215
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -9.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6167
   Biowin2 (Non-Linear Model)     :   0.2322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8128  (months      )
   Biowin4 (Primary Survey Model) :   3.3634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2357
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2444
 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):  1.07E-007 Pa (8.06E-010 mm Hg)
  Log Koa (Koawin est  ): 13.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.9 
       Octanol/air (Koa) model:  3.8 
   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 =  42.5507 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+004
      Log Koc:  4.151 

 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 = 2.415 (BCF = 260.2)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.543E+007  hours   (2.726E+006 days)
    Half-Life from Model Lake : 7.138E+008  hours   (2.974E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0633          6.03         1000       
   Water     10.4            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  3.52            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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