ChemSpider 2D Image | 2-(3-Carboxylato-4-hydroxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate | C16H7NO7

2-(3-Carboxylato-4-hydroxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate

  • Molecular FormulaC16H7NO7
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5327946

  • Charge - Charge

More details:

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

1H-Isoindole-5-carboxylic acid, 2-(3-carboxy-4-hydroxyphenyl)-2,3-dihydro-1,3-dioxo-, ion(2-) [ACD/Index Name]
2-(3-Carboxylato-4-hydroxyphenyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
2-(3-Carboxylato-4-hydroxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
2-(3-Carboxylato-4-hydroxyphényl)-1,3-dioxo-5-isoindolinecarboxylate [French] [ACD/IUPAC Name]

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

ZINC00533571 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-016  (Modified Grain method)
    Subcooled liquid VP: 3.21E-013 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):  126.1
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -15.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0613
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6060
   Biowin6 (MITI Non-Linear Model):   0.3052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8754
 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):  4.28E-011 Pa (3.21E-013 mm Hg)
  Log Koa (Koawin est  ): 18.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+004 
       Octanol/air (Koa) model:  2.97E+005 
   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 =   7.9128 E-12 cm3/molecule-sec
      Half-Life =     1.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  51
      Log Koc:  1.708 

 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: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.796E+014  hours   (1.582E+013 days)
    Half-Life from Model Lake : 4.141E+015  hours   (1.726E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.000141        32.4         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement