ChemSpider 2D Image | 1-(2-Methyl-1H-indol-3-yl)-2-phenoxyethanone | C17H15NO2

1-(2-Methyl-1H-indol-3-yl)-2-phenoxyethanone

  • Molecular FormulaC17H15NO2
  • Average mass265.306 Da
  • Monoisotopic mass265.110291 Da
  • ChemSpider ID651984

More details:

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

1-(2-Methyl-1H-indol-3-yl)-2-phenoxyethanon [German] [ACD/IUPAC Name]
1-(2-Methyl-1H-indol-3-yl)-2-phenoxyethanone [ACD/IUPAC Name]
1-(2-Methyl-1H-indol-3-yl)-2-phenoxy-ethanone
1-(2-Méthyl-1H-indol-3-yl)-2-phénoxyéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2-methyl-1H-indol-3-yl)-2-phenoxy- [ACD/Index Name]
1-(2-methylindol-3-yl)-2-phenoxyethan-1-one
412959-12-7 [RN]
AC1LF29X
AGN-PC-0JVTAP
CHEMBL1587454
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06911134 [DBID]
Enamine_004993 [DBID]
ZINC00188255 [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: 487.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.8±25.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 471.38
    ACD/KOC (pH 5.5): 2852.33
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 471.38
    ACD/KOC (pH 7.4): 2852.33
    Polar Surface Area: 42 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 218.1±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-008  (Modified Grain method)
    Subcooled liquid VP: 2.28E-006 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):  19
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-011  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -8.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9427
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4006
   Biowin6 (MITI Non-Linear Model):   0.2388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3643
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  0.365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.6827 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8299
      Log Koc:  3.919 

 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 = 1.174 (BCF = 14.91)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+007  hours   (7.291E+005 days)
    Half-Life from Model Lake : 1.909E+008  hours   (7.954E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.000576        1.31         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.884           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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