ChemSpider 2D Image | 2-tert-butyl-7-methyl-1H-indole | C13H17N

2-tert-butyl-7-methyl-1H-indole

  • Molecular FormulaC13H17N
  • Average mass187.281 Da
  • Monoisotopic mass187.136093 Da
  • ChemSpider ID5360059

More details:

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

1H-Indole, 2-(1,1-dimethylethyl)-7-methyl- [ACD/Index Name]
2-(tert-Butyl)-7-methyl-1H-indole
2-tert-butyl-7-methyl-1H-indole
69622-42-0 [RN]
7-Methyl-2-(2-methyl-2-propanyl)-1H-indol [German] [ACD/IUPAC Name]
7-Methyl-2-(2-methyl-2-propanyl)-1H-indole [ACD/IUPAC Name]
7-Méthyl-2-(2-méthyl-2-propanyl)-1H-indole [French] [ACD/IUPAC Name]
[69622-42-0] [RN]
1-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)piperidine-4-carboxylic acid
2-(tert-butyl)-7-methylindole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01518962 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 307.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 128.0±11.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 61.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1320.89
    ACD/KOC (pH 5.5): 5963.67
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1320.90
    ACD/KOC (pH 7.4): 5963.73
    Polar Surface Area: 16 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 184.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    Subcooled liquid VP: 0.000987 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):  7.115
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   6.00E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.590E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5291
   Biowin2 (Non-Linear Model)     :   0.3107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2981
   Biowin6 (MITI Non-Linear Model):   0.1630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4904
 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):  0.132 Pa (0.000987 mm Hg)
  Log Koa (Koawin est  ): 8.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  7.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000823 
       Mackay model           :  0.00182 
       Octanol/air (Koa) model:  0.00613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6378 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.175E+004
      Log Koc:  4.070 

 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 = 2.774 (BCF = 594.2)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      134.9  hours   (5.622 days)
    Half-Life from Model Lake :       1587  hours   (66.12 days)

 Removal In Wastewater Treatment:
    Total removal:              56.64  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.98  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.053           1.28         1000       
   Water     14.9            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  11.4            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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