ChemSpider 2D Image | 3-MERCAPTOINDOLE | C8H7NS

3-MERCAPTOINDOLE

  • Molecular FormulaC8H7NS
  • Average mass149.213 Da
  • Monoisotopic mass149.029922 Da
  • ChemSpider ID9785

More details:

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

1H-Indol-3-thiol [German] [ACD/IUPAC Name]
1H-indol-3-yl hydrosulfide
1H-Indole-3-thiol [ACD/Index Name] [ACD/IUPAC Name]
1H-Indole-3-thiol [French] [ACD/IUPAC Name]
3-MERCAPTOINDOLE
480-94-4 [RN]
[480-94-4] [RN]
1H-Indol-3-ylhydrosulfide
1H-Indol-3-ylhydrosulfide; 1H-Indole-3-thiol
1H-Indole-3-thiol, 3-Mercapto-1H-indole
More...

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

MFCD00152110 [DBID]
BRN 0114958 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 326.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 151.3±20.4 °C
    Index of Refraction: 1.751
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.25
    ACD/KOC (pH 5.5): 548.82
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 32.41
    ACD/KOC (pH 7.4): 376.47
    Polar Surface Area: 55 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 114.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00055  (Modified Grain method)
    Subcooled liquid VP: 0.00169 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):  344.6
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-008  atm-m3/mole
   Group Method:   1.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.134E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -5.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.7089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3093
   Biowin6 (MITI Non-Linear Model):   0.2348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 8.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  3.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.00313 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 1.415 (BCF = 26.03)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5723  hours   (238.4 days)
    Half-Life from Model Lake : 6.253E+004  hours   (2605 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.127           1.28         1000       
   Water     25.8            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.274           3.24e+003    0          
     Persistence Time: 462 hr

    Click to predict properties on the Chemicalize site


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