ChemSpider 2D Image | 2-[2-(1,3-dioxoisoindol-2-yl)acetamido]-N-isopropylbenzamide | C20H19N3O4

2-[2-(1,3-dioxoisoindol-2-yl)acetamido]-N-isopropylbenzamide

  • Molecular FormulaC20H19N3O4
  • Average mass365.383 Da
  • Monoisotopic mass365.137543 Da
  • ChemSpider ID1029569

More details:

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

2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]-N-(propan-2-yl)benzamide
2-[2-(1,3-dioxoisoindol-2-yl)acetamido]-N-isopropylbenzamide
2-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-N-isopropylbenzamid [German] [ACD/IUPAC Name]
2-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-N-isopropylbenzamide [ACD/IUPAC Name]
2-{[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acétyl]amino}-N-isopropylbenzamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, 1,3-dihydro-N-[2-[[(1-methylethyl)amino]carbonyl]phenyl]-1,3-dioxo- [ACD/Index Name]
2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-{2-[N-(methylethyl)carbamoyl]phenyl}acetamide
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-propan-2-ylbenzamide
2-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetylamino]-N-isopropyl-benzamide
2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-N-(propan-2-yl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/37051011 [DBID]
BAS 01842048 [DBID]
ZINC00999312 [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: 634.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.6±27.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.72
    ACD/KOC (pH 5.5): 440.90
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.72
    ACD/KOC (pH 7.4): 440.90
    Polar Surface Area: 96 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 274.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-016  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  35.53
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -17.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9939
   Biowin2 (Non-Linear Model)     :   0.9609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0563
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3621
 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):  2.29E-011 Pa (1.72E-013 mm Hg)
  Log Koa (Koawin est  ): 20.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+005 
       Octanol/air (Koa) model:  3.33E+007 
   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 =  43.7286 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 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    :  1719
      Log Koc:  3.235 

 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 = 1.237 (BCF = 17.25)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.875E+016  hours   (7.811E+014 days)
    Half-Life from Model Lake : 2.045E+017  hours   (8.521E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       5.97e-006       5.87         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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