ChemSpider 2D Image | 3-Hydroxy-3-(2-oxo-2-phenylethyl)-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one | C24H21NO3

3-Hydroxy-3-(2-oxo-2-phenylethyl)-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC24H21NO3
  • Average mass371.428 Da
  • Monoisotopic mass371.152130 Da
  • ChemSpider ID3187829

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-phenylethyl)-1-(2-phenylethyl)- [ACD/Index Name]
3-Hydroxy-3-(2-oxo-2-phenylethyl)-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-3-(2-oxo-2-phenylethyl)-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-3-(2-oxo-2-phényléthyl)-1-(2-phényléthyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-HYDROXY-3-(2-OXO-2-PHENYLETHYL)-1-(2-PHENYLETHYL)INDOL-2-ONE
3-Hydroxy-3-(2-oxo-2-phenyl-ethyl)-1-phenethyl-1,3-dihydro-indol-2-one
3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one
3-Hydroxy-3-phenacyl-1-phenethylindol-2-one
421578-93-0 [RN]
AC1N0RQT
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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: 641.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 341.7±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 223.18
    ACD/KOC (pH 5.5): 1670.21
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 223.14
    ACD/KOC (pH 7.4): 1669.95
    Polar Surface Area: 58 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 296.8±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-014  (Modified Grain method)
    Subcooled liquid VP: 5.89E-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):  4.057
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.819E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9146
   Biowin2 (Non-Linear Model)     :   0.9187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0587  (months      )
   Biowin4 (Primary Survey Model) :   3.2829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0773
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4274
 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):  7.85E-010 Pa (5.89E-012 mm Hg)
  Log Koa (Koawin est  ): 14.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+003 
       Octanol/air (Koa) model:  167 
   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 =  30.2491 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.243 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 = 1.213 (BCF = 16.34)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.236E+009  hours   (3.432E+008 days)
    Half-Life from Model Lake : 8.985E+010  hours   (3.744E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0745          8.49         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  1.14            1.3e+004     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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