ChemSpider 2D Image | 2-tert-Butyl-5-chloro-1H-indole | C12H14ClN

2-tert-Butyl-5-chloro-1H-indole

  • Molecular FormulaC12H14ClN
  • Average mass207.699 Da
  • Monoisotopic mass207.081482 Da
  • ChemSpider ID10251530

More details:

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

1H-Indole, 5-chloro-2-(1,1-dimethylethyl)- [ACD/Index Name]
2-(tert-Butyl)-5-chloro-1H-indole
2-tert-Butyl-5-chloro-1H-indole
5-Chlor-2-(2-methyl-2-propanyl)-1H-indol [German] [ACD/IUPAC Name]
5-Chloro-2-(2-methyl-2-propanyl)-1H-indole [ACD/IUPAC Name]
5-Chloro-2-(2-méthyl-2-propanyl)-1H-indole [French] [ACD/IUPAC Name]
69622-40-8 [RN]
[69622-40-8] [RN]
2-t-Butyl-5-chloro-1H-indole
MFCD05224151

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 327.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 181.9±7.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 61.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1968.18
    ACD/KOC (pH 5.5): 7933.93
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1968.18
    ACD/KOC (pH 7.4): 7933.93
    Polar Surface Area: 16 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 180.5±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000127  (Modified Grain method)
    Subcooled liquid VP: 0.000632 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):  4.628
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-006  atm-m3/mole
   Group Method:   4.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.500E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -4.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2823
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2021
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5209
 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):  0.0843 Pa (0.000632 mm Hg)
  Log Koa (Koawin est  ): 8.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E-005 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9665 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.151E+004
      Log Koc:  4.061 

 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 = 2.849 (BCF = 706)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      178.4  hours   (7.432 days)
    Half-Life from Model Lake :       2067  hours   (86.11 days)

 Removal In Wastewater Treatment:
    Total removal:              61.72  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.07  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0887          2.25         1000       
   Water     14.4            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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