ChemSpider 2D Image | N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)butyramide | C15H20N2O2

N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)butyramide

  • Molecular FormulaC15H20N2O2
  • Average mass260.332 Da
  • Monoisotopic mass260.152466 Da
  • ChemSpider ID4947675

More details:

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

66012-83-7 [RN]
Butanamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)butyramide
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]butanamid [German] [ACD/IUPAC Name]
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]butanamide [ACD/IUPAC Name]
N-[2-(5-Méthoxy-1H-indol-3-yl)éthyl]butanamide [French] [ACD/IUPAC Name]
153342-21-3 [RN]
5-Methoxy N-butanoyltryptamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL288084/
N-[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-butyramide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 521.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.1±27.3 °C
    Index of Refraction: 1.581
    Molar Refractivity: 76.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.71
    ACD/KOC (pH 5.5): 375.17
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.71
    ACD/KOC (pH 7.4): 375.17
    Polar Surface Area: 54 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 230.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.97E-007 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):  118.1
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -11.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0203
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3857
   Biowin6 (MITI Non-Linear Model):   0.2501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1385
 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):  3.96E-005 Pa (2.97E-007 mm Hg)
  Log Koa (Koawin est  ): 14.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0758 
       Octanol/air (Koa) model:  56.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.8601 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9086
      Log Koc:  3.958 

 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 = 1.323 (BCF = 21.05)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.095E+010  hours   (8.728E+008 days)
    Half-Life from Model Lake : 2.285E+011  hours   (9.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       1.76e-006       1.18         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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