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Search term: QSBQESQIKQAOAY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-Benzyl-2-ethyl-6-isopropyl-1H-indole-5-thiol | C20H23NS

1-Benzyl-2-ethyl-6-isopropyl-1H-indole-5-thiol

  • Molecular FormulaC20H23NS
  • Average mass309.468 Da
  • Monoisotopic mass309.155121 Da
  • ChemSpider ID8718323

More details:

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

1-Benzyl-2-ethyl-6-isopropyl-1H-indol-5-thiol [German] [ACD/IUPAC Name]
1-Benzyl-2-ethyl-6-isopropyl-1H-indole-5-thiol [ACD/IUPAC Name]
1-Benzyl-2-éthyl-6-isopropyl-1H-indole-5-thiol [French] [ACD/IUPAC Name]
1H-Indole-5-thiol, 2-ethyl-6-(1-methylethyl)-1-(phenylmethyl)- [ACD/Index Name]
185501-41-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 241.3±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 97.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 46539.47
ACD/KOC (pH 5.5): 76143.49
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 26693.52
ACD/KOC (pH 7.4): 43673.43
Polar Surface Area: 44 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 285.9±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.00428
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.376E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -4.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8376
   Biowin2 (Non-Linear Model)     :   0.8274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2627
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1584
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  0.451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1549 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.81E+006
      Log Koc:  6.258 

 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 = 4.129 (BCF = 1.347e+004)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2448  hours   (102 days)
    Half-Life from Model Lake : 2.686E+004  hours   (1119 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0182          1.23         1000       
   Water     1.97            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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