ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(6-methyl-2-pyridinyl)acetamide | C16H13N3O3

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(6-methyl-2-pyridinyl)acetamide

  • Molecular FormulaC16H13N3O3
  • Average mass295.293 Da
  • Monoisotopic mass295.095703 Da
  • ChemSpider ID686106

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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(6-methyl-2-pyridinyl)acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(6-methyl-2-pyridinyl)acetamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(6-méthyl-2-pyridinyl)acétamide [French] [ACD/IUPAC Name]
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(6-methylpyridin-2-yl)acetamide
2H-Isoindole-2-acetamide, 1,3-dihydro-N-(6-methyl-2-pyridinyl)-1,3-dioxo- [ACD/Index Name]
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(6-methyl-pyridin-2-yl)-acetamide
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(6-methylpyridin-2-yl)acetamide
2-(1,3-dioxobenzo[c]azolin-2-yl)-N-(6-methyl(2-pyridyl))acetamide
2-(1,3-DIOXOISOINDOL-2-YL)-N-(6-METHYLPYRIDIN-2-YL)ACETAMIDE
2-(1,3-dioxoisoindolin-2-yl)-N-(6-methylpyridin-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03031781 [DBID]
ZINC00280544 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 536.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.4±27.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 79.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.35
    ACD/KOC (pH 5.5): 245.09
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.51
    ACD/KOC (pH 7.4): 247.69
    Polar Surface Area: 79 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 70.5±3.0 dyne/cm
    Molar Volume: 210.6±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-013  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  465.9
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4821.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.847E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -14.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7172
   Biowin2 (Non-Linear Model)     :   0.6096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2034  (months      )
   Biowin4 (Primary Survey Model) :   3.5399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0752
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1045
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 16.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  5.55E+003 
   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 =  24.9082 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.153 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    :  133.4
      Log Koc:  2.125 

 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 = 0.606 (BCF = 4.034)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+013  hours   (7.735E+011 days)
    Half-Life from Model Lake : 2.025E+014  hours   (8.438E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.93e-006       10.3         1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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