ChemSpider 2D Image | 2-Benzyl-1,3-dioxo-N-(3-pyridinyl)-5-isoindolinecarboxamide | C21H15N3O3

2-Benzyl-1,3-dioxo-N-(3-pyridinyl)-5-isoindolinecarboxamide

  • Molecular FormulaC21H15N3O3
  • Average mass357.362 Da
  • Monoisotopic mass357.111328 Da
  • ChemSpider ID3523667

More details:

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

1H-Isoindole-5-carboxamide, 2,3-dihydro-1,3-dioxo-2-(phenylmethyl)-N-3-pyridinyl- [ACD/Index Name]
2-Benzyl-1,3-dioxo-N-(3-pyridinyl)-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
2-Benzyl-1,3-dioxo-N-(3-pyridinyl)-5-isoindolinecarboxamide [ACD/IUPAC Name]
2-Benzyl-1,3-dioxo-N-(3-pyridinyl)-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
2-Benzyl-1,3-dioxo-N-(pyridin-3-yl)isoindoline-5-carboxamide
2-Benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid pyridin-3-ylamide
2-benzyl-1,3-dioxo-N-(pyridin-3-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
2-benzyl-1,3-dioxo-N-pyridin-3-ylisoindole-5-carboxamide
2-benzyl-1,3-dioxo-N-pyridin-3-ylisoindoline-5-carboxamide
518022-04-3 [RN]

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

ZINC04749482 [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: 518.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.4±27.3 °C
    Index of Refraction: 1.716
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 57.30
    ACD/KOC (pH 5.5): 615.60
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.45
    ACD/KOC (pH 7.4): 671.01
    Polar Surface Area: 79 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 74.9±3.0 dyne/cm
    Molar Volume: 253.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-015  (Modified Grain method)
    Subcooled liquid VP: 2.9E-012 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):  8.564
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -16.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7611
   Biowin2 (Non-Linear Model)     :   0.6870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1631  (months      )
   Biowin4 (Primary Survey Model) :   3.5237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2150
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0250
 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):  3.87E-010 Pa (2.9E-012 mm Hg)
  Log Koa (Koawin est  ): 19.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+003 
       Octanol/air (Koa) model:  2.23E+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 =  26.7136 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.805 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    :  2.015E+004
      Log Koc:  4.304 

 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 = 1.838 (BCF = 68.85)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+015  hours   (8.572E+013 days)
    Half-Life from Model Lake : 2.244E+016  hours   (9.351E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.66e-006       9.61         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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