ChemSpider 2D Image | N-(5-Chloro-2-pyridinyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide | C15H10ClN3O3

N-(5-Chloro-2-pyridinyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide

  • Molecular FormulaC15H10ClN3O3
  • Average mass315.711 Da
  • Monoisotopic mass315.041077 Da
  • ChemSpider ID583058

More details:

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

2H-Isoindole-2-acetamide, N-(5-chloro-2-pyridinyl)-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
N-(5-Chlor-2-pyridinyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(5-chloro(2-pyridyl))acetamide
349086-98-2 [RN]
MFCD01137371
N-(5-chloropyridin-2-yl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide
N-(5-Chloro-pyridin-2-yl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
N-(5-chloropyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide

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

BIM-0032553.P001 [DBID]
CBMicro_032344 [DBID]
ZINC00030493 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 563.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±28.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.44
    ACD/KOC (pH 5.5): 352.89
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.44
    ACD/KOC (pH 7.4): 352.89
    Polar Surface Area: 79 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 76.1±3.0 dyne/cm
    Molar Volume: 206.3±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-013  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  292.2
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3513.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.952E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -14.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4704
   Biowin2 (Non-Linear Model)     :   0.0804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0265  (months      )
   Biowin4 (Primary Survey Model) :   3.4136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0209
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1350
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 16.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  1.02E+004 
   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 =  19.3092 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.647 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 = 0.681 (BCF = 4.793)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+013  hours   (1.191E+012 days)
    Half-Life from Model Lake : 3.118E+014  hours   (1.299E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.94e-006       13.3         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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