ChemSpider 2D Image | 1-(5-Methoxy-2-methyl-1-phenyl-1H-indol-3-yl)ethanone | C18H17NO2

1-(5-Methoxy-2-methyl-1-phenyl-1H-indol-3-yl)ethanone

  • Molecular FormulaC18H17NO2
  • Average mass279.333 Da
  • Monoisotopic mass279.125916 Da
  • ChemSpider ID652326

More details:

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

1-(5-Methoxy-2-methyl-1-phenyl-1H-indol-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(5-Methoxy-2-methyl-1-phenyl-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
1-(5-Methoxy-2-methyl-1-phenyl-1H-indol-3-yl)-ethanone
1-(5-Méthoxy-2-méthyl-1-phényl-1H-indol-3-yl)éthanone [French] [ACD/IUPAC Name]
101733-97-5 [RN]
Ethanone, 1-(5-methoxy-2-methyl-1-phenyl-1H-indol-3-yl)- [ACD/Index Name]
1-(5-METHOXY-2-METHYL-1-PHENYL-1H-INDOL-3-YL)ETHAN-1-ONE
1-(5-methoxy-2-methyl-1-phenylindol-3-yl)ethanone
AC1LF336
ACMC-20m4r7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-907/30536058 [DBID]
BAS 00413520 [DBID]
CBDivE_010958 [DBID]
MLS000532361 [DBID]
SMR000137320 [DBID]
ZINC00189079 [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: 367.4±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 176.0±22.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 83.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 780.48
    ACD/KOC (pH 5.5): 4092.19
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 780.48
    ACD/KOC (pH 7.4): 4092.19
    Polar Surface Area: 31 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 248.8±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  4.826
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-013  atm-m3/mole
   Group Method:   6.00E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.302E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9361
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3021
   Biowin6 (MITI Non-Linear Model):   0.1115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4540
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 14.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4550 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.315E+004
      Log Koc:  4.119 

 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 = 1.638 (BCF = 43.48)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  6E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.631E+006  hours   (6.795E+004 days)
    Half-Life from Model Lake : 1.779E+007  hours   (7.413E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00532         1.26         1000       
   Water     11.4            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  3.63            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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