ChemSpider 2D Image | 2-tert-Butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindoline-5-carboxamide | C24H27N3O4

2-tert-Butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindoline-5-carboxamide

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID1693402

More details:

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

1H-Isoindole-5-carboxamide, 2-(1,1-dimethylethyl)-N-[3-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2,3-dihydro-1,3-dioxo- [ACD/Index Name]
2-(2-Methyl-2-propanyl)-N-{3-[(2-methyl-2-propanyl)carbamoyl]phenyl}-1,3-dioxo-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-N-{3-[(2-methyl-2-propanyl)carbamoyl]phenyl}-1,3-dioxo-5-isoindolinecarboxamide [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-N-{3-[(2-méthyl-2-propanyl)carbamoyl]phényl}-1,3-dioxo-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
2-tert-Butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindoline-5-carboxamide
2-tert-Butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid (3-tert-butylcarbamoyl-phenyl)-amide
2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
2-tert-butyl-N-{3-[(tert-butylamino)carbonyl]phenyl}-1,3-dioxo-5-isoindolinecarboxamide
2-tert-butyl-N-{3-[(tert-butylamino)carbonyl]phenyl}-1,3-dioxoisoindoline-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02940017 [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: 546.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.5±25.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.26
    ACD/KOC (pH 5.5): 1517.87
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.26
    ACD/KOC (pH 7.4): 1517.85
    Polar Surface Area: 96 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 337.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-017  (Modified Grain method)
    Subcooled liquid VP: 2.65E-014 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):  0.6413
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -17.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5993
   Biowin2 (Non-Linear Model)     :   0.2611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0933
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1136
 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):  3.53E-012 Pa (2.65E-014 mm Hg)
  Log Koa (Koawin est  ): 22.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+005 
       Octanol/air (Koa) model:  3.38E+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 =  27.4202 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.681 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    :  6.146E+004
      Log Koc:  4.789 

 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 = 2.497 (BCF = 313.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.789E+016  hours   (1.995E+015 days)
    Half-Life from Model Lake : 5.224E+017  hours   (2.177E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       3.6e-006        9.36         1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.48            3.89e+004    0          
     Persistence Time: 8.24e+003 hr

    Click to predict properties on the Chemicalize site


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