ChemSpider 2D Image | 3-[2-(4-Cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one | C23H25NO3

3-[2-(4-Cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC23H25NO3
  • Average mass363.449 Da
  • Monoisotopic mass363.183441 Da
  • ChemSpider ID3845274

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

2H-Indol-2-one, 3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,3-dihydro-3-hydroxy-5-methyl- [ACD/Index Name]
3-[2-(4-Cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[2-(4-Cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(4-Cyclohexylphényl)-2-oxoéthyl]-3-hydroxy-5-méthyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3S)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-2,3-dihydro-1H-indol-2-one
3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methylindolin-2-one
632293-23-3 [RN]
AC1NFBMX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3136/0132595 [DBID]
AO-080/43342616 [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: 603.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 318.5±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 663.83
    ACD/KOC (pH 5.5): 3644.41
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 663.77
    ACD/KOC (pH 7.4): 3644.13
    Polar Surface Area: 66 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 300.9±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-014  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  0.3265
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -11.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7169
   Biowin2 (Non-Linear Model)     :   0.3815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9575  (months      )
   Biowin4 (Primary Survey Model) :   3.2161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1801
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1531
 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):  3.4E-010 Pa (2.55E-012 mm Hg)
  Log Koa (Koawin est  ): 16.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+003 
       Octanol/air (Koa) model:  3.54E+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 =  35.4852 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.617 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    :  1461
      Log Koc:  3.165 

 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 = 2.244 (BCF = 175.3)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.088E+009  hours   (3.37E+008 days)
    Half-Life from Model Lake : 8.824E+010  hours   (3.677E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0774          7.23         1000       
   Water     8.09            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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