ChemSpider 2D Image | Thieno[2,3-c]pyridine-7(6H)-thione | C7H5NS2


  • Molecular FormulaC7H5NS2
  • Average mass167.251 Da
  • Monoisotopic mass166.986343 Da
  • ChemSpider ID13756891

More details:

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

Thieno[2,3-c]pyridin-7(6H)-thion [German] [ACD/IUPAC Name]
Thieno[2,3-c]pyridine-7(6H)-thione [ACD/Index Name] [ACD/IUPAC Name]
Thiéno[2,3-c]pyridine-7(6H)-thione [French] [ACD/IUPAC Name]
104587-44-2 [RN]
Thieno[2,3-c]pyridine-7(6H)-thione (9CI)

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 285.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.5±3.0 kJ/mol
    Flash Point: 126.5±30.1 °C
    Index of Refraction: 1.750
    Molar Refractivity: 47.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.95
    ACD/KOC (pH 5.5): 327.81
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.87
    ACD/KOC (pH 7.4): 326.75
    Polar Surface Area: 72 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 72.7±5.0 dyne/cm
    Molar Volume: 116.4±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) =  2.18
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  338.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  118.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.98E-005  (Modified Grain method)
        Subcooled liquid VP: 0.00025 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):  8870
           log Kow used: 2.18 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8037.9 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.66E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.393E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.18  (KowWin est)
      Log Kaw used:  -5.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.348
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8781
       Biowin2 (Non-Linear Model)     :   0.9653
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7754  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8119  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3700
       Biowin6 (MITI Non-Linear Model):   0.2461
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0697
     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):  0.0333 Pa (0.00025 mm Hg)
      Log Koa (Koawin est  ): 7.348
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9E-005 
           Octanol/air (Koa) model:  5.47E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00324 
           Mackay model           :  0.00715 
           Octanol/air (Koa) model:  0.000437 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 107.5886 E-12 cm3/molecule-sec
          Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.193 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.00519 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  98.24
          Log Koc:  1.992 
     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 = 0.979 (BCF = 9.523)
           log Kow used: 2.18 (estimated)
     Volatilization from Water:
        Henry LC:  1.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       4562  hours   (190.1 days)
        Half-Life from Model Lake : 4.988E+004  hours   (2078 days)
     Removal In Wastewater Treatment:
        Total removal:               2.46  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.35  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       0.21            2.02         1000       
       Water     29.4            360          1000       
       Soil      70.2            720          1000       
       Sediment  0.129           3.24e+003    0          
         Persistence Time: 439 hr

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