ChemSpider 2D Image | 4-Methyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide | C19H20N2O

4-Methyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide

  • Molecular FormulaC19H20N2O
  • Average mass292.375 Da
  • Monoisotopic mass292.157562 Da
  • ChemSpider ID1530772

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

4-Methyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide [ACD/IUPAC Name]
4-Méthyl-N-[2-(5-méthyl-1H-indol-3-yl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]- [ACD/Index Name]
4-Methyl-N-[2-(5-methyl-1H-indol-3-yl)-ethyl]-benzamide
775289-88-8 [RN]
AC1M0J2Z
AGN-PC-0KBAIZ
AKOS002264299
INYLUNHOQMRDIO-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02430442 [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: 550.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.5±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 864.64
    ACD/KOC (pH 5.5): 4403.40
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 864.64
    ACD/KOC (pH 7.4): 4403.40
    Polar Surface Area: 45 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 252.0±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  1.737
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.566E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9825
   Biowin2 (Non-Linear Model)     :   0.9637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1113
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3346
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  2.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.2712 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.952E+004
      Log Koc:  4.952 

 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 = 2.811 (BCF = 646.6)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.626E+009  hours   (4.011E+008 days)
    Half-Life from Model Lake :  1.05E+011  hours   (4.376E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       5.14e-005       1.19         1000       
   Water     9.85            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.47            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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