ChemSpider 2D Image | 1,3-Dioxo-2-(2-pyridinylmethyl)-5-isoindolinecarboxylic acid | C15H10N2O4

1,3-Dioxo-2-(2-pyridinylmethyl)-5-isoindolinecarboxylic acid

  • Molecular FormulaC15H10N2O4
  • Average mass282.251 Da
  • Monoisotopic mass282.064056 Da
  • ChemSpider ID4962698

More details:

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

1,3-Dioxo-2-(2-pyridinylmethyl)-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
1,3-Dioxo-2-(2-pyridinylmethyl)-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
1,3-dioxo-2-(pyridin-2-ylmethyl)isoindoline-5-carboxylic acid
1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1,3-dioxo-2-(2-pyridinylmethyl)- [ACD/Index Name]
Acide 1,3-dioxo-2-(2-pyridinylméthyl)-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
MFCD02905245 [MDL number]
1,3-dioxo-2-(2-pyridylmethyl)benzo[c]azoline-5-carboxylic acid
1,3-dioxo-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxylic acid
1,3-dioxo-2-[(pyridin-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 535.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 277.7±27.3 °C
    Index of Refraction: 1.696
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.26
    ACD/LogD (pH 7.4): -1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 88 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 80.5±3.0 dyne/cm
    Molar Volume: 186.6±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.09E-009 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):  7260
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1021.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.139E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -14.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6355
   Biowin2 (Non-Linear Model)     :   0.4464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2177
   Biowin6 (MITI Non-Linear Model):   0.0511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0674
 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):  2.79E-007 Pa (2.09E-009 mm Hg)
  Log Koa (Koawin est  ): 16.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  1.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5462 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.73
      Log Koc:  1.705 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.062E+013  hours   (8.592E+011 days)
    Half-Life from Model Lake :  2.25E+014  hours   (9.373E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.11e-007       12.5         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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