ChemSpider 2D Image | 3-Hydroxy-5-methyl-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one | C21H23NO3

3-Hydroxy-5-methyl-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID2187934

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-5-methyl- [ACD/Index Name]
3-Hydroxy-5-methyl-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-methyl-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-5-méthyl-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-5-methyl-1H-indol-2-one
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-2,3-dihydro-1H-indol-2-one
3-{2-[4-(tert-butyl)phenyl]-2-oxoethyl}-3-hydroxy-5-methylindolin-2-one
432495-65-3 [RN]
More...

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

A3136/0132588 [DBID]
BAS 04199900 [DBID]
EU-0012579 [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: 551.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.4±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 492.81
ACD/KOC (pH 5.5): 2944.57
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.77
ACD/KOC (pH 7.4): 2944.35
Polar Surface Area: 66 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 286.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-013  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  2.793
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.452E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4907
   Biowin2 (Non-Linear Model)     :   0.0821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8777  (months      )
   Biowin4 (Primary Survey Model) :   3.1687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2375
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0447
 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):  5.88E-009 Pa (4.41E-011 mm Hg)
  Log Koa (Koawin est  ): 15.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  510 
       Octanol/air (Koa) model:  345 
   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 =  25.6857 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.997 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    :  276
      Log Koc:  2.441 

 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 = 1.545 (BCF = 35.08)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.042E+009  hours   (2.517E+008 days)
    Half-Life from Model Lake : 6.591E+010  hours   (2.746E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.021           9.99         1000       
   Water     8.89            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement