ChemSpider 2D Image | 1,3-Dioxo-2-pyridin-2-ylisoindoline-5-carboxylic acid | C14H8N2O4

1,3-Dioxo-2-pyridin-2-ylisoindoline-5-carboxylic acid

  • Molecular FormulaC14H8N2O4
  • Average mass268.224 Da
  • Monoisotopic mass268.048401 Da
  • ChemSpider ID653736

More details:






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

1,3-Dioxo-2-(2-pyridinyl)-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
1,3-Dioxo-2-(2-pyridinyl)-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
1,3-Dioxo-2-(pyridin-2-yl)isoindoline-5-carboxylic acid
1,3-Dioxo-2-pyridin-2-ylisoindoline-5-carboxylic acid
186384-46-3 [RN]
1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1,3-dioxo-2-(2-pyridinyl)- [ACD/Index Name]
Acide 1,3-dioxo-2-(2-pyridinyl)-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
[186384-46-3]
1,3-dioxo-2-(2-pyridyl)-5-isoindolinecarboxylic acid
1,3-dioxo-2-(2-pyridyl)benzo[c]azolidine-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00132929 [DBID]
CBDivE_005510 [DBID]
MFCD00427537 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 557.6±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 291.0±31.8 °C
Index of Refraction: 1.706
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 81.9±3.0 dyne/cm
Molar Volume: 172.5±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-011  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  1558
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  683.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.275E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -13.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6421
   Biowin2 (Non-Linear Model)     :   0.4960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3152
   Biowin6 (MITI Non-Linear Model):   0.0838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0747
 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):  5.53E-007 Pa (4.15E-009 mm Hg)
  Log Koa (Koawin est  ): 14.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42 
       Octanol/air (Koa) model:  78.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1535 E-12 cm3/molecule-sec
      Half-Life =     3.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.898E+011  hours   (2.874E+010 days)
    Half-Life from Model Lake : 7.526E+012  hours   (3.136E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.5e-006        81.4         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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