ChemSpider 2D Image | 3-Hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-dihydro-2H-indol-2-one | C19H19NO6

3-Hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC19H19NO6
  • Average mass357.357 Da
  • Monoisotopic mass357.121246 Da
  • ChemSpider ID2174809

More details:

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

2H-Indol-2-one, 1,3-dihydro-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]- [ACD/Index Name]
3-Hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-3-[2-oxo-2-(3,4,5-triméthoxyphényl)éthyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
296790-61-9 [RN]
3-Hydroxy-3-[2-oxo-2-(3,4,5-trimethoxy-phenyl)-ethyl]-1,3-dihydro-indol-2-one
3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indolin-2-one
MFCD01209195

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

A1750/0074291 [DBID]
BAS 03147233 [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: 591.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 311.8±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.52
    ACD/KOC (pH 5.5): 174.64
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.52
    ACD/KOC (pH 7.4): 174.63
    Polar Surface Area: 94 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 275.5±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-014  (Modified Grain method)
    Subcooled liquid VP: 7.69E-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):  694.3
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1197.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.946E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -15.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0062
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9463  (months      )
   Biowin4 (Primary Survey Model) :   3.5933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6466
   Biowin6 (MITI Non-Linear Model):   0.3785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7092
 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):  1.03E-009 Pa (7.69E-012 mm Hg)
  Log Koa (Koawin est  ): 16.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+003 
       Octanol/air (Koa) model:  5.35E+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 = 106.7253 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 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    :  39.46
      Log Koc:  1.596 

 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 = -0.723 (BCF = 0.1892)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.58E+013  hours   (3.575E+012 days)
    Half-Life from Model Lake :  9.36E+014  hours   (3.9E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.41e-005       2.4          1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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