ChemSpider 2D Image | 5-(1,3-Dioxoisoindolin-2-yl)isophthalic acid | C16H9NO6

5-(1,3-Dioxoisoindolin-2-yl)isophthalic acid

  • Molecular FormulaC16H9NO6
  • Average mass311.246 Da
  • Monoisotopic mass311.042999 Da
  • ChemSpider ID294389

More details:

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

1,3-Benzenedicarboxylic acid, 5-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- [ACD/Index Name]
47275-11-6 [RN]
5-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)isophthalic acid [ACD/IUPAC Name]
5-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)isophthalsäure [German] [ACD/IUPAC Name]
5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzene-1,3-dicarboxylic acid
5-(1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylic acid
5-(1,3-Dioxoisoindolin-2-yl)isophthalic acid
Acide 5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)isophtalique [French] [ACD/IUPAC Name]
1,3-BENZENEDICARBOXYLICACID, 5-(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)-
5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzene-1,3-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00132919 [DBID]
CBDivE_005586 [DBID]
NCGC00014765 [DBID]
NCI60_002858 [DBID]
NCIStruc1_001651 [DBID]
NCIStruc2_001473 [DBID]
NSC328481 [DBID]
NSC-328481 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 659.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 352.8±34.3 °C
    Index of Refraction: 1.722
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 85.8±3.0 dyne/cm
    Molar Volume: 191.8±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-013  (Modified Grain method)
    Subcooled liquid VP: 4.22E-011 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):  324.8
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9531
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5976
   Biowin6 (MITI Non-Linear Model):   0.3254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6992
 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):  5.63E-009 Pa (4.22E-011 mm Hg)
  Log Koa (Koawin est  ): 16.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  533 
       Octanol/air (Koa) model:  1.66E+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 =   2.7133 E-12 cm3/molecule-sec
      Half-Life =     3.942 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.305 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    :  30.85
      Log Koc:  1.489 

 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: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.849E+013  hours   (2.021E+012 days)
    Half-Life from Model Lake :  5.29E+014  hours   (2.204E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       8.48e-006       94.6         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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