ChemSpider 2D Image | 3-[2-(4-Chlorophenyl)-2-oxoethyl]-3-hydroxy-1-isopropyl-1,3-dihydro-2H-indol-2-one | C19H18ClNO3

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

  • Molecular FormulaC19H18ClNO3
  • Average mass343.804 Da
  • Monoisotopic mass343.097534 Da
  • ChemSpider ID2210968

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

2H-Indol-2-one, 3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dihydro-3-hydroxy-1-(1-methylethyl)- [ACD/Index Name]
3-[2-(4-Chlorophenyl)-2-oxoethyl]-3-hydroxy-1-isopropyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(4-Chlorophényl)-2-oxoéthyl]-3-hydroxy-1-isopropyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-[2-(4-Chlorphenyl)-2-oxoethyl]-3-hydroxy-1-isopropyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-propan-2-ylindol-2-one
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(propan-2-yl)-1,3-dihydro-2H-indol-2-one
3-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-3-hydroxy-1-isopropyl-1,3-dihydro-indol-2-one
3-[2-(4-CHLOROPHENYL)-2-OXOETHYL]-3-HYDROXY-1-ISOPROPYLINDOL-2-ONE
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-propan-2-ylindol-2-one
692264-30-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05331076 [DBID]
EU-0014715 [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: 588.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 309.5±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.58
    ACD/KOC (pH 5.5): 1131.80
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.55
    ACD/KOC (pH 7.4): 1131.54
    Polar Surface Area: 58 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 262.5±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-012  (Modified Grain method)
    Subcooled liquid VP: 4.36E-010 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):  21.24
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  738.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -10.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.0331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9440  (months      )
   Biowin4 (Primary Survey Model) :   3.2161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0728
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9226
 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):  5.81E-008 Pa (4.36E-010 mm Hg)
  Log Koa (Koawin est  ): 13.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  3.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3066 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.700 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    :  149.5
      Log Koc:  2.175 

 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 = 0.716 (BCF = 5.201)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.501E+008  hours   (2.709E+007 days)
    Half-Life from Model Lake : 7.092E+009  hours   (2.955E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0208          9.4          1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.245           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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