ChemSpider 2D Image | 5-Fluoro-3-hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one | C16H12FNO3

5-Fluoro-3-hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC16H12FNO3
  • Average mass285.270 Da
  • Monoisotopic mass285.080109 Da
  • ChemSpider ID2217953

More details:

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

2H-Indol-2-one, 5-fluoro-1,3-dihydro-3-hydroxy-3-(2-oxo-2-phenylethyl)- [ACD/Index Name]
5-Fluor-3-hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
5-Fluoro-3-hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
5-Fluoro-3-hydroxy-3-(2-oxo-2-phényléthyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
5-Fluoro-3-hydroxy-3-(2-oxo-2-phenyl-ethyl)-1,3-dihydro-indol-2-one
5-fluoro-3-hydroxy-3-phenacyl-1H-indol-2-one
91021-08-8 [RN]
MFCD04211842 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 520.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.4±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 73.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.79
    ACD/KOC (pH 5.5): 203.53
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.79
    ACD/KOC (pH 7.4): 203.47
    Polar Surface Area: 66 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 207.7±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  5923
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0078e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -10.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7729
   Biowin2 (Non-Linear Model)     :   0.7811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3019
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9115
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 10.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  0.0188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6622 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.481 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.499000 E-17 cm3/molecule-sec
      Half-Life =     2.297 Days (at 7E11 mol/cm3)
      Half-Life =     55.118 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.5
      Log Koc:  2.023 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+009  hours   (4.369E+007 days)
    Half-Life from Model Lake : 1.144E+010  hours   (4.767E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00986         2.81         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 970 hr

    Click to predict properties on the Chemicalize site


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