ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide | C23H22N4O5

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

  • Molecular FormulaC23H22N4O5
  • Average mass434.445 Da
  • Monoisotopic mass434.159027 Da
  • ChemSpider ID5057778

More details:

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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropyl-N-{[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}acétamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, 1,3-dihydro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-methylethyl)-1,3-dioxo- [ACD/Index Name]
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(propan-2-yl)acetamide
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-isopropyl-N-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-acetamide
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
892006-39-2 [RN]

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

ChemDiv3_015973 [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: 623.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.9±34.3 °C
    Index of Refraction: 1.603
    Molar Refractivity: 113.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 232.24
    ACD/KOC (pH 5.5): 1718.45
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 232.24
    ACD/KOC (pH 7.4): 1718.45
    Polar Surface Area: 106 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 330.2±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-016  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  17.25
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -16.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8828
   Biowin2 (Non-Linear Model)     :   0.8556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1268  (months      )
   Biowin4 (Primary Survey Model) :   3.5035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2485
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7031
 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):  1.01E-010 Pa (7.59E-013 mm Hg)
  Log Koa (Koawin est  ): 18.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+004 
       Octanol/air (Koa) model:  1.56E+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 =  65.9312 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.947 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    :  4088
      Log Koc:  3.612 

 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 = 1.134 (BCF = 13.62)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.322E+015  hours   (5.509E+013 days)
    Half-Life from Model Lake : 1.442E+016  hours   (6.01E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       1.43e-005       3.89         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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