ChemSpider 2D Image | 1-(3-Fluorobenzyl)-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-one | C21H16FNO3S

1-(3-Fluorobenzyl)-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC21H16FNO3S
  • Average mass381.420 Da
  • Monoisotopic mass381.083496 Da
  • ChemSpider ID2258238

More details:

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

1-(3-Fluorbenzyl)-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-(3-Fluorobenzyl)-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-(3-Fluorobenzyl)-3-hydroxy-3-[2-oxo-2-(2-thiényl)éthyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1-[(3-fluorophenyl)methyl]-1,3-dihydro-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]- [ACD/Index Name]
1-(3-Fluoro-benzyl)-3-hydroxy-3-(2-oxo-2-thiophen-2-yl-ethyl)-1,3-dihydro-indol-2-one
1-(3-fluorobenzyl)-3-hydroxy-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1,3-dihydro-2H-indol-2-one
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
1-[(3-FLUOROPHENYL)METHYL]-3-HYDROXY-3-[2-OXO-2-(THIOPHEN-2-YL)ETHYL]INDOL-2-ONE
838874-64-9 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 653.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.2±3.0 kJ/mol
    Flash Point: 349.2±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.67
    ACD/KOC (pH 5.5): 964.76
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.65
    ACD/KOC (pH 7.4): 964.54
    Polar Surface Area: 86 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 270.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  8.888
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.687E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -11.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2110
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6605  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0091
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4890
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 14.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  118 
   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 =  36.3535 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.531 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    :  1120
      Log Koc:  3.049 

 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 = 0.851 (BCF = 7.096)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+010  hours   (7.285E+008 days)
    Half-Life from Model Lake : 1.907E+011  hours   (7.947E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0127          7.06         1000       
   Water     6.67            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.25            3.89e+004    0          
     Persistence Time: 6.03e+003 hr

    Click to predict properties on the Chemicalize site


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