ChemSpider 2D Image | 1-(3-Methylbutyl)-1H-indole | C13H17N

1-(3-Methylbutyl)-1H-indole

  • Molecular FormulaC13H17N
  • Average mass187.281 Da
  • Monoisotopic mass187.136093 Da
  • ChemSpider ID14646354

More details:

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

1-(3-Methylbutyl)-1H-indol [German] [ACD/IUPAC Name]
1-(3-Methylbutyl)-1H-indole [ACD/IUPAC Name]
1-(3-Méthylbutyl)-1H-indole [French] [ACD/IUPAC Name]
16885-96-4 [RN]
1H-Indole, 1-(3-methylbutyl)- [ACD/Index Name]
1-(3-Methyl-butyl)-1H-indole

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

Density: 1.0±0.1 g/cm3
Boiling Point: 295.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 132.8±18.7 °C
Index of Refraction: 1.541
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1145.76
ACD/KOC (pH 5.5): 5386.40
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1145.76
ACD/KOC (pH 7.4): 5386.40
Polar Surface Area: 5 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 33.3±7.0 dyne/cm
Molar Volume: 193.8±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00137  (Modified Grain method)
    Subcooled liquid VP: 0.00298 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):  7.38
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.575E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -2.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.5864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.2039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0095
 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):  0.397 Pa (0.00298 mm Hg)
  Log Koa (Koawin est  ): 7.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-006 
       Octanol/air (Koa) model:  3.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000273 
       Mackay model           :  0.000604 
       Octanol/air (Koa) model:  0.000253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.2826 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.674E+004
      Log Koc:  4.224 

 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 = 2.760 (BCF = 574.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.05  hours
    Half-Life from Model Lake :      278.9  hours   (11.62 days)

 Removal In Wastewater Treatment:
    Total removal:              56.33  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.54  percent
    Total to Air:                1.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            1.61         1000       
   Water     20              360          1000       
   Soil      72.3            720          1000       
   Sediment  7.49            3.24e+003    0          
     Persistence Time: 478 hr

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