ChemSpider 2D Image | 1,3-Dioxo-2-(1-phenylethyl)-5-isoindolinecarboxylic acid | C17H13NO4

1,3-Dioxo-2-(1-phenylethyl)-5-isoindolinecarboxylic acid

  • Molecular FormulaC17H13NO4
  • Average mass295.289 Da
  • Monoisotopic mass295.084473 Da
  • ChemSpider ID2207028

More details:

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

1,3-Dioxo-2-(1-phenylethyl)-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
1,3-Dioxo-2-(1-phenylethyl)-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
1,3-Dioxo-2-(1-phenylethyl)isoindoline-5-carboxylic acid
1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1,3-dioxo-2-(1-phenylethyl)- [ACD/Index Name]
216681-74-2 [RN]
Acide 1,3-dioxo-2-(1-phényléthyl)-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
1,3-dioxo-2-(1-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
1,3-Dioxo-2-(1-phenyl-ethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxylic acid
1,3-dioxo-2-(phenylethyl)benzo[c]azoline-5-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 511.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 263.3±28.2 °C
    Index of Refraction: 1.667
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 1.95
    ACD/KOC (pH 5.5): 14.01
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.48
    Polar Surface Area: 75 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 66.5±3.0 dyne/cm
    Molar Volume: 210.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  13
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.826E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9119
   Biowin2 (Non-Linear Model)     :   0.9542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2670
   Biowin6 (MITI Non-Linear Model):   0.0902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5099
 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):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5446 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.62
      Log Koc:  1.933 

 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: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+010  hours   (8.661E+008 days)
    Half-Life from Model Lake : 2.268E+011  hours   (9.449E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.000223        8.99         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.88            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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