ChemSpider 2D Image | N-[2-(6-Methoxy-1H-indol-3-yl)ethyl]-2-propylpentanamide | C19H28N2O2

N-[2-(6-Methoxy-1H-indol-3-yl)ethyl]-2-propylpentanamide

  • Molecular FormulaC19H28N2O2
  • Average mass316.438 Da
  • Monoisotopic mass316.215088 Da
  • ChemSpider ID1400887

More details:






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

N-[2-(6-Methoxy-1H-indol-3-yl)ethyl]-2-propylpentanamid [German] [ACD/IUPAC Name]
N-[2-(6-Methoxy-1H-indol-3-yl)ethyl]-2-propylpentanamide [ACD/IUPAC Name]
N-[2-(6-Méthoxy-1H-indol-3-yl)éthyl]-2-propylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-propyl- [ACD/Index Name]
2-Propyl-pentanoic acid [2-(6-methoxy-1H-indol-3-yl)-ethyl]-amide
775290-90-9 [RN]
N-[2-(6-methoxyindol-3-yl)ethyl]-2-propylpentanamide
N1-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-propylpentanamide

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

BAS 11416556 [DBID]
ZINC02126886 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 544.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±27.3 °C
    Index of Refraction: 1.555
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 807.12
    ACD/KOC (pH 5.5): 4191.67
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 807.12
    ACD/KOC (pH 7.4): 4191.67
    Polar Surface Area: 54 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 297.1±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) =  4.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  498.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.15E-010  (Modified Grain method)
        Subcooled liquid VP: 3.05E-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):  1.361
           log Kow used: 4.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4104 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.40E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.637E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.52  (KowWin est)
      Log Kaw used:  -11.242  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.762
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9936
       Biowin2 (Non-Linear Model)     :   0.9826
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3127  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6052  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2674
       Biowin6 (MITI Non-Linear Model):   0.1257
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3319
     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):  4.07E-006 Pa (3.05E-008 mm Hg)
      Log Koa (Koawin est  ): 15.762
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.738 
           Octanol/air (Koa) model:  1.42E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.964 
           Mackay model           :  0.983 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 225.9828 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.568 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.874E+004
          Log Koc:  4.995 
    
     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 = 2.779 (BCF = 601.5)
           log Kow used: 4.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.439E+009  hours   (3.1E+008 days)
        Half-Life from Model Lake : 8.116E+010  hours   (3.382E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              57.08  percent
        Total biodegradation:        0.53  percent
        Total sludge adsorption:    56.55  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       3.98e-005       1.14         1000       
       Water     9.96            900          1000       
       Soil      82.2            1.8e+003     1000       
       Sediment  7.82            8.1e+003     0          
         Persistence Time: 1.99e+003 hr
    
    
    
    
                        

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