ChemSpider 2D Image | 1-(2-Chlorobenzyl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one | C25H22ClNO3

1-(2-Chlorobenzyl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC25H22ClNO3
  • Average mass419.900 Da
  • Monoisotopic mass419.128815 Da
  • ChemSpider ID3791957

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

1-(2-Chlorbenzyl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-[2-(4-éthylphényl)-2-oxoéthyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dihydro-3-hydroxy- [ACD/Index Name]
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-indol-2-one
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindolin-2-one
728932-62-5 [RN]
AC1NDF93
AGN-PC-05XW43
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0013646 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 677.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.5±3.0 kJ/mol
    Flash Point: 363.6±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 116.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1583.64
    ACD/KOC (pH 5.5): 6790.67
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1583.29
    ACD/KOC (pH 7.4): 6789.17
    Polar Surface Area: 58 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 321.6±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-015  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  0.1953
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.846E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4529
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7010  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1819
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1881
 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):  8.92E-011 Pa (6.69E-013 mm Hg)
  Log Koa (Koawin est  ): 16.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+004 
       Octanol/air (Koa) model:  3.16E+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 =  28.7861 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.459 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    :  6602
      Log Koc:  3.820 

 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 = 2.131 (BCF = 135.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+010  hours   (4.463E+008 days)
    Half-Life from Model Lake : 1.169E+011  hours   (4.869E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0412          8.92         1000       
   Water     4.3             4.32e+003    1000       
   Soil      83.3            8.64e+003    1000       
   Sediment  12.4            3.89e+004    0          
     Persistence Time: 6.35e+003 hr

    Click to predict properties on the Chemicalize site


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