ChemSpider 2D Image | 3-[2-(1-Benzofuran-2-yl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one | C18H13NO4

3-[2-(1-Benzofuran-2-yl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC18H13NO4
  • Average mass307.300 Da
  • Monoisotopic mass307.084473 Da
  • ChemSpider ID2189621

More details:

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

2H-Indol-2-one, 3-[2-(2-benzofuranyl)-2-oxoethyl]-1,3-dihydro-3-hydroxy- [ACD/Index Name]
3-[2-(1-Benzofuran-2-yl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[2-(1-Benzofuran-2-yl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(1-Benzofuran-2-yl)-2-oxoéthyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-(2-Benzofuran-2-yl-2-oxo-ethyl)-3-hydroxy-1,3-dihydro-indol-2-one
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-indol-2-one
83393-66-2 [RN]
MFCD01429223

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

BAS 03656630 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 571.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 299.2±30.1 °C
    Index of Refraction: 1.679
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.81
    ACD/KOC (pH 5.5): 273.38
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.80
    ACD/KOC (pH 7.4): 273.34
    Polar Surface Area: 80 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 220.4±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-013  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  294
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1913.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.273E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6343
   Biowin2 (Non-Linear Model)     :   0.3015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2312  (months      )
   Biowin4 (Primary Survey Model) :   3.4341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2333
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2908
 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):  4.32E-009 Pa (3.24E-011 mm Hg)
  Log Koa (Koawin est  ): 14.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  694 
       Octanol/air (Koa) model:  70 
   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 =  51.7700 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.479 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    :  143.8
      Log Koc:  2.158 

 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 = -0.117 (BCF = 0.7635)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.688E+011  hours   (7.034E+009 days)
    Half-Life from Model Lake : 1.842E+012  hours   (7.673E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00189         4.96         1000       
   Water     26.6            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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