ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanamide | C21H22N2O3

N-(2,4-Dimethylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanamide

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID2066753

More details:

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

2H-Isoindole-2-acetamide, N-(2,4-dimethylphenyl)-1,3-dihydro-α-(1-methylethyl)-1,3-dioxo- [ACD/Index Name]
N-(2,4-Dimethylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-méthylbutanamide [French] [ACD/IUPAC Name]
303122-52-3 [RN]
N-(2,4-dimethylphenyl)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanamide
N-(2,4-dimethylphenyl)-2-(1,3-dioxobenzo[c]azolin-2-yl)-3-methylbutanamide
N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

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

BAS 00556338 [DBID]
EU-0002140 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.5±26.8 °C
Index of Refraction: 1.625
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 734.68
ACD/KOC (pH 5.5): 3918.66
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 734.78
ACD/KOC (pH 7.4): 3919.17
Polar Surface Area: 66 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 281.6±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 4.59E-011 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):  4.857
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9002
   Biowin2 (Non-Linear Model)     :   0.8674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2209  (months      )
   Biowin4 (Primary Survey Model) :   3.4105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1638
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6342
 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):  6.12E-009 Pa (4.59E-011 mm Hg)
  Log Koa (Koawin est  ): 14.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  490 
       Octanol/air (Koa) model:  239 
   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 =  49.9180 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.571 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    :  1135
      Log Koc:  3.055 

 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 = 2.098 (BCF = 125.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+010  hours   (4.268E+008 days)
    Half-Life from Model Lake : 1.117E+011  hours   (4.656E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0153          5.14         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.14            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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