ChemSpider 2D Image | [1-(4-Ethoxyphenyl)-5-hydroxy-2-methyl-1H-indol-3-yl](phenyl)methanone | C24H21NO3

[1-(4-Ethoxyphenyl)-5-hydroxy-2-methyl-1H-indol-3-yl](phenyl)methanone

  • Molecular FormulaC24H21NO3
  • Average mass371.428 Da
  • Monoisotopic mass371.152130 Da
  • ChemSpider ID877044

More details:

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

[1-(4-Ethoxyphenyl)-5-hydroxy-2-methyl-1H-indol-3-yl](phenyl)methanon [German] [ACD/IUPAC Name]
[1-(4-Ethoxyphenyl)-5-hydroxy-2-methyl-1H-indol-3-yl](phenyl)methanone [ACD/IUPAC Name]
[1-(4-Éthoxyphényl)-5-hydroxy-2-méthyl-1H-indol-3-yl](phényl)méthanone [French] [ACD/IUPAC Name]
[1-(4-Ethoxy-phenyl)-5-hydroxy-2-methyl-1H-indol-3-yl]-phenyl-methanone
Methanone, [1-(4-ethoxyphenyl)-5-hydroxy-2-methyl-1H-indol-3-yl]phenyl- [ACD/Index Name]
[1-(4-ethoxyphenyl)-5-hydroxy-2-methylindol-3-yl]-phenylmethanone
326612-22-0 [RN]
3-BENZOYL-1-(4-ETHOXYPHENYL)-2-METHYL-1H-INDOL-5-OL
3-BENZOYL-1-(4-ETHOXYPHENYL)-2-METHYLINDOL-5-OL
AC1LKCG1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12093009 [DBID]
BAS 00796071 [DBID]
ZINC00677880 [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: 484.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 246.6±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 109.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5843.92
    ACD/KOC (pH 5.5): 17288.82
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5721.81
    ACD/KOC (pH 7.4): 16927.56
    Polar Surface Area: 51 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 314.8±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-012  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  0.2813
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.075E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0080
   Biowin2 (Non-Linear Model)     :   0.9434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1742
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6494
 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):  3.88E-008 Pa (2.91E-010 mm Hg)
  Log Koa (Koawin est  ): 20.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.3 
       Octanol/air (Koa) model:  2.33E+008 
   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 = 223.5893 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.164E+005
      Log Koc:  5.962 

 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 = 2.781 (BCF = 604.3)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+014  hours   (4.478E+012 days)
    Half-Life from Model Lake : 1.172E+015  hours   (4.885E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       2.31e-007       1.15         1000       
   Water     4.88            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  38.3            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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