ChemSpider 2D Image | Ethyl {3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate | C22H23NO7

Ethyl {3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID2183718

More details:






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

{3-[2-(3,4-Diméthoxyphényl)-2-oxoéthyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Indole-1-acetic acid, 3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-2,3-dihydro-3-hydroxy-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl {3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate [ACD/IUPAC Name]
Ethyl-{3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}acetat [German] [ACD/IUPAC Name]
{3-[2-(3,4-Dimethoxy-phenyl)-2-oxo-ethyl]-3-hydroxy-2-oxo-2,3-dihydro-indol-1-yl}-acetic acid ethyl ester
370845-87-7 [RN]
C22H23NO7
ethyl 2-(3-(2-(3,4-dimethoxyphenyl)-2-oxoethyl)-3-hydroxy-2-oxoindolin-1-yl)acetate
ethyl 2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate

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

BAS 03549219 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 657.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 351.4±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.50
ACD/KOC (pH 5.5): 302.39
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.50
ACD/KOC (pH 7.4): 302.33
Polar Surface Area: 102 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 320.6±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  318.4
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2172.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -13.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0218
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0207  (months      )
   Biowin4 (Primary Survey Model) :   3.6642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7354
   Biowin6 (MITI Non-Linear Model):   0.4970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7588
 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):  3.2E-010 Pa (2.4E-012 mm Hg)
  Log Koa (Koawin est  ): 14.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E+003 
       Octanol/air (Koa) model:  239 
   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 =  39.2323 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.272 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    :  15.1
      Log Koc:  1.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.729 (BCF = 0.1867)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.221E+012  hours   (1.759E+011 days)
    Half-Life from Model Lake : 4.605E+013  hours   (1.919E+012 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       0.00175         6.54         1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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