ChemSpider 2D Image | 1-[1-(2,4-Dimethylphenyl)-5-ethoxy-2-methyl-1H-indol-3-yl]ethanone | C21H23NO2

1-[1-(2,4-Dimethylphenyl)-5-ethoxy-2-methyl-1H-indol-3-yl]ethanone

  • Molecular FormulaC21H23NO2
  • Average mass321.413 Da
  • Monoisotopic mass321.172882 Da
  • ChemSpider ID723015

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

1-[1-(2,4-Dimethylphenyl)-5-ethoxy-2-methyl-1H-indol-3-yl]ethanon [German] [ACD/IUPAC Name]
1-[1-(2,4-Dimethylphenyl)-5-ethoxy-2-methyl-1H-indol-3-yl]ethanone [ACD/IUPAC Name]
1-[1-(2,4-Diméthylphényl)-5-éthoxy-2-méthyl-1H-indol-3-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1-(2,4-dimethylphenyl)-5-ethoxy-2-methyl-1H-indol-3-yl]- [ACD/Index Name]
1-[1-(2,4-Dimethyl-phenyl)-5-ethoxy-2-methyl-1H-indol-3-yl]-ethanone
1-[1-(2,4-dimethylphenyl)-5-ethoxy-2-methylindol-3-yl]ethanone
342383-31-7 [RN]
AC1LGVRY
AGN-PC-0JWNGC
AKOS001678018
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/13424231 [DBID]
ZINC00348580 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 411.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.5±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 97.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5260.88
    ACD/KOC (pH 5.5): 16037.10
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5260.88
    ACD/KOC (pH 7.4): 16037.10
    Polar Surface Area: 31 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 35.8±7.0 dyne/cm
    Molar Volume: 295.3±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-009  (Modified Grain method)
    Subcooled liquid VP: 3.65E-007 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):  0.1213
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-013  atm-m3/mole
   Group Method:   9.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8973
   Biowin2 (Non-Linear Model)     :   0.8777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1837  (months      )
   Biowin4 (Primary Survey Model) :   3.2333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2928
   Biowin6 (MITI Non-Linear Model):   0.0768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1988
 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):  4.87E-005 Pa (3.65E-007 mm Hg)
  Log Koa (Koawin est  ): 16.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  4.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.69 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1768 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.496E+004
      Log Koc:  4.813 

 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 = 2.859 (BCF = 723.2)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.129E+006  hours   (4.703E+004 days)
    Half-Life from Model Lake : 1.231E+007  hours   (5.13E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00655         1.19         1000       
   Water     3.63            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  45.6            1.3e+004     0          
     Persistence Time: 4.03e+003 hr

    Click to predict properties on the Chemicalize site


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