ChemSpider 2D Image | 3-Hydroxy-1-(2-methylbenzyl)-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one | C28H29NO3

3-Hydroxy-1-(2-methylbenzyl)-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC28H29NO3
  • Average mass427.535 Da
  • Monoisotopic mass427.214752 Da
  • ChemSpider ID3287460

More details:

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

2H-Indol-2-one, 3-[2-[4-(1,1-dimethylethyl)phenyl]-2-oxoethyl]-1,3-dihydro-3-hydroxy-1-[(2-methylphenyl)methyl]- [ACD/Index Name]
3-Hydroxy-1-(2-methylbenzyl)-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-1-(2-methylbenzyl)-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-1-(2-méthylbenzyl)-3-{2-[4-(2-méthyl-2-propanyl)phényl]-2-oxoéthyl}-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-methylbenzyl)-1,3-dihydro-2H-indol-2-one
3-[2-(4-tert-Butyl-phenyl)-2-oxo-ethyl]-3-hydroxy-1-(2-methyl-benzyl)-1,3-dihydro-indol-2-one
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
421573-96-8 [RN]
AC1N3Y93
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-778/40789048 [DBID]
EU-0077338 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 666.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 103.0±3.0 kJ/mol
    Flash Point: 356.9±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 125.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5969.85
    ACD/KOC (pH 5.5): 17556.01
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5968.61
    ACD/KOC (pH 7.4): 17552.38
    Polar Surface Area: 58 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 359.8±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-015  (Modified Grain method)
    Subcooled liquid VP: 4.83E-013 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):  0.0382
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4478
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6786  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0452
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5291
 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):  6.44E-011 Pa (4.83E-013 mm Hg)
  Log Koa (Koawin est  ): 16.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+004 
       Octanol/air (Koa) model:  7.08E+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 =  32.3524 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.967 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    :  1.505E+004
      Log Koc:  4.178 

 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 = 2.727 (BCF = 533.2)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.118E+009  hours   (1.716E+008 days)
    Half-Life from Model Lake : 4.492E+010  hours   (1.872E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.0311          7.93         1000       
   Water     2.41            4.32e+003    1000       
   Soil      61.7            8.64e+003    1000       
   Sediment  35.9            3.89e+004    0          
     Persistence Time: 8.24e+003 hr

    Click to predict properties on the Chemicalize site


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