ChemSpider 2D Image | 3H-Indole-2-thiol | C8H7NS

3H-Indole-2-thiol

  • Molecular FormulaC8H7NS
  • Average mass149.213 Da
  • Monoisotopic mass149.029922 Da
  • ChemSpider ID2297319

More details:






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

1,3-Dihydro-2H-indol-2-thion [German] [ACD/IUPAC Name]
1,3-Dihydro-2H-indole-2-thione [ACD/IUPAC Name]
1,3-Dihydro-2H-indole-2-thione [French] [ACD/IUPAC Name]
2H-Indole-2-thione, 1,3-dihydro- [ACD/Index Name]
3H-Indole-2-thiol [ACD/Index Name] [ACD/IUPAC Name]
3H-Indole-2-thiol [French] [ACD/Index Name] [ACD/IUPAC Name]
indoline-2-thione
"1,3-DIHYDROINDOLE-2-THIONE"
[496-30-0]
1,3-Dihydroindole-2-thione
More...

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

AQ-917/42754237 [DBID]
BRN 0002992 [DBID]
ZINC04101024 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 243.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 101.0±28.2 °C
Index of Refraction: 1.693
Molar Refractivity: 44.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.03
ACD/KOC (pH 5.5): 253.63
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.03
ACD/KOC (pH 7.4): 253.51
Polar Surface Area: 44 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 116.6±5.0 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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000186  (Modified Grain method)
    Subcooled liquid VP: 0.000823 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):  5099
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.162E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9413
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3720
   Biowin6 (MITI Non-Linear Model):   0.3682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2353
 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):  0.11 Pa (0.000823 mm Hg)
  Log Koa (Koawin est  ): 5.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  1.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000987 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  8.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7061 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.41
      Log Koc:  1.331 

 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 = 0.360 (BCF = 2.293)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      551.4  hours   (22.97 days)
    Half-Life from Model Lake :       6117  hours   (254.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.376           4.87         1000       
   Water     43.9            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 639 hr




                    

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