ChemSpider 2D Image | N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]icosanamide | C30H50N2O2

N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]icosanamide

  • Molecular FormulaC30H50N2O2
  • Average mass470.730 Da
  • Monoisotopic mass470.387238 Da
  • ChemSpider ID156120

More details:

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

Eicosanamide, N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]icosanamid [German] [ACD/IUPAC Name]
N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]icosanamide [ACD/IUPAC Name]
N-[2-(5-Hydroxy-1H-indol-3-yl)éthyl]icosanamide [French] [ACD/IUPAC Name]
21249-34-3 [RN]
Eicosanamide, N-((2-(5-hydroxy-1H-indol-3-yl)ethyl)-
N-Arachidoyl-5-hydroxytryptamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 670.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 359.0±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 146.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 9.44
ACD/LogD (pH 5.5): 9.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3961567.00
ACD/LogD (pH 7.4): 9.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3957093.75
Polar Surface Area: 65 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 469.2±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) =  9.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-016  (Modified Grain method)
    Subcooled liquid VP: 1.5E-013 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):  1.401e-005
       log Kow used: 9.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7193e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.621E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.92  (KowWin est)
  Log Kaw used:  -12.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0125
   Biowin2 (Non-Linear Model)     :   0.9125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4190
   Biowin6 (MITI Non-Linear Model):   0.2397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0581
 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):  2E-011 Pa (1.5E-013 mm Hg)
  Log Koa (Koawin est  ): 22.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+005 
       Octanol/air (Koa) model:  6.76E+009 
   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 = 239.3528 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 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    :  3.707E+008
      Log Koc:  8.569 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+011  hours   (7.162E+009 days)
    Half-Life from Model Lake : 1.875E+012  hours   (7.813E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0147          1.07         1000       
   Water     1.87            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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