ChemSpider 2D Image | 2-(1-oxoisoindolin-2-yl)-3-phenylpropanoic acid | C17H15NO3

2-(1-oxoisoindolin-2-yl)-3-phenylpropanoic acid

  • Molecular FormulaC17H15NO3
  • Average mass281.306 Da
  • Monoisotopic mass281.105194 Da
  • ChemSpider ID2045050

More details:

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

2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid [ACD/IUPAC Name]
2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropansäure [German] [ACD/IUPAC Name]
2-(1-oxoisoindolin-2-yl)-3-phenylpropanoic acid
2H-Isoindole-2-acetic acid, 1,3-dihydro-1-oxo-α-(phenylmethyl)- [ACD/Index Name]
96017-10-6 [RN]
Acide 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phénylpropanoïque [French] [ACD/IUPAC Name]
(2S)-2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid [ACD/IUPAC Name]
[96017-10-6] [RN]
2-(1-OXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-3-PHENYLPROPANOICACID
2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_001032 [DBID]
MLS000594384 [DBID]
SMR000126564 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 516.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 266.2±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.41
    ACD/LogD (pH 7.4): -1.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 213.5±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-007 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):  278.6
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -11.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0792
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8351  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0949
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4807
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7190 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  673.9
      Log Koc:  2.829 

 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: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+010  hours   (6.578E+008 days)
    Half-Life from Model Lake : 1.722E+011  hours   (7.176E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       9.75e-006       7.19         1000       
   Water     22.3            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 715 hr

    Click to predict properties on the Chemicalize site


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