ChemSpider 2D Image | 2-(4-Acetamidophenyl)-1,3-dioxo-5-isoindolinecarboxylic acid | C17H12N2O5

2-(4-Acetamidophenyl)-1,3-dioxo-5-isoindolinecarboxylic acid

  • Molecular FormulaC17H12N2O5
  • Average mass324.288 Da
  • Monoisotopic mass324.074615 Da
  • ChemSpider ID653039

More details:

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

1H-Isoindole-5-carboxylic acid, 2-[4-(acetylamino)phenyl]-2,3-dihydro-1,3-dioxo- [ACD/Index Name]
2-(4-acetamidophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-(4-Acetamidophenyl)-1,3-dioxo-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
2-(4-Acetamidophenyl)-1,3-dioxo-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
2-(4-Acetamidophenyl)-1,3-dioxoisoindoline-5-carboxylic acid
49587-52-2 [RN]
Acide 2-(4-acétamidophényl)-1,3-dioxo-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylic acid
2-(4-Acetylamino-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-[4-(acetylamino)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00268637 [DBID]
CBDivE_003346 [DBID]
EU-0000745 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.713
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): -0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.37
    ACD/LogD (pH 7.4): -1.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 80.0±3.0 dyne/cm
    Molar Volume: 212.4±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-015  (Modified Grain method)
    Subcooled liquid VP: 4.49E-012 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):  1248
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -16.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9802
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3089
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2138
 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):  5.99E-010 Pa (4.49E-012 mm Hg)
  Log Koa (Koawin est  ): 17.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+003 
       Octanol/air (Koa) model:  4.97E+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 =   7.3947 E-12 cm3/molecule-sec
      Half-Life =     1.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.357 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    :  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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.714E+014  hours   (3.631E+013 days)
    Half-Life from Model Lake : 9.506E+015  hours   (3.961E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.23e-006       34.7         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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