ChemSpider 2D Image | N-Isobutyl-2-(2-methyl-1H-indol-1-yl)acetamide | C15H20N2O

N-Isobutyl-2-(2-methyl-1H-indol-1-yl)acetamide

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID338442

More details:






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

1H-Indole-1-acetamide, 2-methyl-N-(2-methylpropyl)- [ACD/Index Name]
N-Isobutyl-2-(2-methyl-1H-indol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-Isobutyl-2-(2-methyl-1H-indol-1-yl)acetamide [ACD/IUPAC Name]
N-Isobutyl-2-(2-méthyl-1H-indol-1-yl)acétamide [French] [ACD/IUPAC Name]
1-(I-butylaminocarbonylmethyl)-2-methyl-indole
163629-04-7 [RN]
1H-INDOLE-1-ACETAMIDE,2-METHYL-N-(2-METHYLPROPYL)-
2-(2-methyl-1H-indol-1-yl)-N-(2-methylpropyl)acetamide
2-(2-methylindol-1-yl)-N-(2-methylpropyl)acetamide
2-Methyl-N-(2-methylpropyl)-1H-indole-1-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS145099 [DBID]
AIDS-145099 [DBID]
NCI60_024131 [DBID]
NSC669279 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 450.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.3±24.0 °C
    Index of Refraction: 1.564
    Molar Refractivity: 73.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.18
    ACD/KOC (pH 5.5): 1257.85
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.18
    ACD/KOC (pH 7.4): 1257.85
    Polar Surface Area: 34 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 37.1±7.0 dyne/cm
    Molar Volume: 227.3±7.0 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) =  3.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  418.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.95E-008  (Modified Grain method)
        Subcooled liquid VP: 2.93E-006 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):  19.78
           log Kow used: 3.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  155.32 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.63E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.617E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.64  (KowWin est)
      Log Kaw used:  -9.176  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.816
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8960
       Biowin2 (Non-Linear Model)     :   0.9431
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5302  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6321  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2434
       Biowin6 (MITI Non-Linear Model):   0.1261
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8537
     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):  0.000391 Pa (2.93E-006 mm Hg)
      Log Koa (Koawin est  ): 12.816
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00768 
           Octanol/air (Koa) model:  1.61 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.217 
           Mackay model           :  0.381 
           Octanol/air (Koa) model:  0.992 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 213.7674 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.600 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.299 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.769E+004
          Log Koc:  4.248 
    
     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 = 2.103 (BCF = 126.8)
           log Kow used: 3.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.615E+007  hours   (2.339E+006 days)
        Half-Life from Model Lake : 6.125E+008  hours   (2.552E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.63  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.42  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       0.000162        1.2          1000       
       Water     11.4            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  1.15            8.1e+003     0          
         Persistence Time: 1.85e+003 hr
    
    
    
    
                        

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