ChemSpider 2D Image | 2-(1-Naphthyl)-1,3-dioxo-5-isoindolinecarboxylic acid | C19H11NO4

2-(1-Naphthyl)-1,3-dioxo-5-isoindolinecarboxylic acid

  • Molecular FormulaC19H11NO4
  • Average mass317.295 Da
  • Monoisotopic mass317.068817 Da
  • ChemSpider ID601839

More details:

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

1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-(1-naphthalenyl)-1,3-dioxo- [ACD/Index Name]
2-(1-Naphthyl)-1,3-dioxo-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
2-(1-Naphthyl)-1,3-dioxo-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
2-(1-Naphthyl)-1,3-dioxoisoindoline-5-carboxylic acid
2-Naphthalen-1-yl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Acide 2-(1-naphtyl)-1,3-dioxo-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
MFCD00197453 [MDL number]
2-(naphthalen-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-(naphthalen-1-yl)-1,3-dioxoisoindoline-5-carboxylic acid
202828-12-4 [RN]
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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: 605.7±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 320.1±32.1 °C
    Index of Refraction: 1.749
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.85
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 75.1±3.0 dyne/cm
    Molar Volume: 213.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-013  (Modified Grain method)
    Subcooled liquid VP: 8.45E-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):  23.46
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.253E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7733
   Biowin2 (Non-Linear Model)     :   0.7161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2273
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1474
 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):  1.13E-008 Pa (8.45E-011 mm Hg)
  Log Koa (Koawin est  ): 14.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  266 
       Octanol/air (Koa) model:  67 
   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 = 138.3453 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 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    :  423.7
      Log Koc:  2.627 

 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: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+010  hours   (4.219E+008 days)
    Half-Life from Model Lake : 1.105E+011  hours   (4.602E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0122          1.86         1000       
   Water     13.6            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.354           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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