ChemSpider 2D Image | 1-[2-(2-Chlorophenoxy)ethyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one | C20H20ClNO4

1-[2-(2-Chlorophenoxy)ethyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC20H20ClNO4
  • Average mass373.830 Da
  • Monoisotopic mass373.108093 Da
  • ChemSpider ID5000089

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

1-[2-(2-Chlorophenoxy)ethyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-[2-(2-Chlorophénoxy)éthyl]-3-hydroxy-7-méthyl-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
1-[2-(2-Chlorphenoxy)ethyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
2H-Indol-2-one, 1-[2-(2-chlorophenoxy)ethyl]-1,3-dihydro-3-hydroxy-7-methyl-3-(2-oxopropyl)- [ACD/Index Name]
1-(2-(2-chlorophenoxy)ethyl)-3-hydroxy-7-methyl-3-(2-oxopropyl)indolin-2-one
1-[2-(2-chlorophenoxy)ethyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one
1-[2-(2-chlorophenoxy)ethyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
1-[2-(2-chlorophenoxy)ethyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indolin-2-one
879046-13-6 [RN]
AC1O6EHP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 14404398 [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: 635.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 338.0±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 98.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 61.18
    ACD/KOC (pH 5.5): 661.38
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 61.17
    ACD/KOC (pH 7.4): 661.33
    Polar Surface Area: 67 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 286.9±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-013  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  40.17
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.923E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -11.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6068
   Biowin2 (Non-Linear Model)     :   0.2739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7447  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3610
   Biowin6 (MITI Non-Linear Model):   0.0699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7236
 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):  6.72E-009 Pa (5.04E-011 mm Hg)
  Log Koa (Koawin est  ): 14.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  446 
       Octanol/air (Koa) model:  48.6 
   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 =  48.0592 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.671 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    :  115.7
      Log Koc:  2.063 

 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 = 1.142 (BCF = 13.87)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.736E+010  hours   (1.557E+009 days)
    Half-Life from Model Lake : 4.076E+011  hours   (1.698E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00239         5.34         1000       
   Water     14.3            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.21e+003 hr

    Click to predict properties on the Chemicalize site


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