ChemSpider 2D Image | N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]hexanamide | C17H24N2O2

N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]hexanamide

  • Molecular FormulaC17H24N2O2
  • Average mass288.385 Da
  • Monoisotopic mass288.183777 Da
  • ChemSpider ID8532228

More details:

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

Hexanamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]hexanamid [German] [ACD/IUPAC Name]
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]hexanamide [ACD/IUPAC Name]
N-[2-(5-Méthoxy-1H-indol-3-yl)éthyl]hexanamide [French] [ACD/IUPAC Name]
5-methoxy N-hexanoyltryptamine
63844-89-3 [RN]
N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)hexanamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±27.3 °C
Index of Refraction: 1.567
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.49
ACD/KOC (pH 5.5): 1793.33
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.49
ACD/KOC (pH 7.4): 1793.34
Polar Surface Area: 54 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 263.7±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-010  (Modified Grain method)
    Subcooled liquid VP: 7.8E-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):  11.85
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -11.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1154
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9147  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4011
   Biowin6 (MITI Non-Linear Model):   0.2594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4042
 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):  1.04E-005 Pa (7.8E-008 mm Hg)
  Log Koa (Koawin est  ): 15.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.2598 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.091E+004
      Log Koc:  4.490 

 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 = 2.080 (BCF = 120.1)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+010  hours   (5.211E+008 days)
    Half-Life from Model Lake : 1.364E+011  hours   (5.685E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       9.56e-006       1.17         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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