ChemSpider 2D Image | 3-[2-(4-Chlorophenyl)-2-oxoethyl]-1-(2,5-dimethylbenzyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one | C25H22ClNO3

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

  • Molecular FormulaC25H22ClNO3
  • Average mass419.900 Da
  • Monoisotopic mass419.128815 Da
  • ChemSpider ID4331657

More details:

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

2H-Indol-2-one, 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-1,3-dihydro-3-hydroxy- [ACD/Index Name]
3-[2-(4-Chlorophenyl)-2-oxoethyl]-1-(2,5-dimethylbenzyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(4-Chlorophényl)-2-oxoéthyl]-1-(2,5-diméthylbenzyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-[2-(4-Chlorphenyl)-2-oxoethyl]-1-(2,5-dimethylbenzyl)-3-hydroxy-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-1-(2,5-dimethyl-benzyl)-3-hydroxy-1,3-dihydro-indol-2-one
3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
864955-34-0 [RN]
AC1NPI25
AGN-PC-0LNMJX
AK-778/43464917
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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: 680.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.8±3.0 kJ/mol
    Flash Point: 365.1±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4490.02
    ACD/KOC (pH 5.5): 14317.67
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4488.95
    ACD/KOC (pH 7.4): 14314.24
    Polar Surface Area: 58 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 321.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.52  (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):  0.1749
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.645E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5076
   Biowin2 (Non-Linear Model)     :   0.0356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6261  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0519
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6348
 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  ): 16.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+004 
       Octanol/air (Koa) model:  4.27E+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 =  38.6247 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.323 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    :  5534
      Log Koc:  3.743 

 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 = 2.174 (BCF = 149.4)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+010  hours   (5.369E+008 days)
    Half-Life from Model Lake : 1.406E+011  hours   (5.858E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0341          6.65         1000       
   Water     4.29            4.32e+003    1000       
   Soil      81.8            8.64e+003    1000       
   Sediment  13.9            3.89e+004    0          
     Persistence Time: 6.27e+003 hr

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