ChemSpider 2D Image | 3-Hydroxy-3-[2-oxo-2-(2-pyridinyl)ethyl]-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one | C23H20N2O3

3-Hydroxy-3-[2-oxo-2-(2-pyridinyl)ethyl]-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC23H20N2O3
  • Average mass372.417 Da
  • Monoisotopic mass372.147400 Da
  • ChemSpider ID3017524

More details:

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

2H-Indol-2-one, 1,3-dihydro-3-hydroxy-3-[2-oxo-2-(2-pyridinyl)ethyl]-1-(2-phenylethyl)- [ACD/Index Name]
3-Hydroxy-3-[2-oxo-2-(2-pyridinyl)ethyl]-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-3-[2-oxo-2-(2-pyridinyl)ethyl]-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-3-[2-oxo-2-(2-pyridinyl)éthyl]-1-(2-phényléthyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
356080-83-6 [RN]
3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-(2-phenylethyl)indol-2-one
3-Hydroxy-3-(2-oxo-2-pyridin-2-yl-ethyl)-1-phenethyl-1,3-dihydro-indol-2-one
3-hydroxy-3-[2-oxo-2-(pyridin-2-yl)ethyl]-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one
3-HYDROXY-3-[2-OXO-2-(PYRIDIN-2-YL)ETHYL]-1-(2-PHENYLETHYL)INDOL-2-ONE
AC1MXFVS
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 652.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 348.1±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.15
    ACD/KOC (pH 5.5): 480.32
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.19
    ACD/KOC (pH 7.4): 480.79
    Polar Surface Area: 71 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 290.0±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.99E-012 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):  41.41
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5420.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.367E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -14.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6315
   Biowin2 (Non-Linear Model)     :   0.2638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8203  (months      )
   Biowin4 (Primary Survey Model) :   3.2578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0326
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9091
 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):  5.32E-010 Pa (3.99E-012 mm Hg)
  Log Koa (Koawin est  ): 16.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+003 
       Octanol/air (Koa) model:  8.24E+003 
   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 =  28.8090 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.455 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    :  2353
      Log Koc:  3.372 

 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 = 0.298 (BCF = 1.987)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.312E+012  hours   (2.63E+011 days)
    Half-Life from Model Lake : 6.886E+013  hours   (2.869E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000378        8.91         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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