ChemSpider 2D Image | 3-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl benzoate | C28H27NO5

3-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl benzoate

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID1029513

More details:

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

3-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl benzoate [ACD/IUPAC Name]
3-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 3-acétyl-1-[2-(3,4-diméthoxyphényl)éthyl]-2-méthyl-1H-indol-5-yle [French] [ACD/IUPAC Name]
Ethanone, 1-[5-(benzoyloxy)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-3-yl]- [ACD/Index Name]
[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] benzoate
327086-15-7 [RN]
3-acetyl-1-(3,4-dimethoxyphenethyl)-2-methyl-1H-indol-5-yl benzoate
AC1LOMCU
AGN-PC-0K284M
AKOS001016755
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/37018068 [DBID]
EU-0070915 [DBID]
ZINC00999197 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 642.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.3±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 130.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7820.60
    ACD/KOC (pH 5.5): 21299.63
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7820.60
    ACD/KOC (pH 7.4): 21299.63
    Polar Surface Area: 67 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 390.2±7.0 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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-013  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.01721
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.617E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -11.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2120
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0619  (months      )
   Biowin4 (Primary Survey Model) :   3.4164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3297
   Biowin6 (MITI Non-Linear Model):   0.0592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5658
 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):  2.87E-008 Pa (2.15E-010 mm Hg)
  Log Koa (Koawin est  ): 17.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  9.51E+004 
   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 = 200.8248 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  3.255E+005
      Log Koc:  5.513 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.869 (BCF = 739.4)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.694E+010  hours   (1.539E+009 days)
    Half-Life from Model Lake :  4.03E+011  hours   (1.679E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000657        1.28         1000       
   Water     3.21            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  41.8            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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