ChemSpider 2D Image | 1,3,4-Thiadiazole-2-thiol | C2H2N2S2

1,3,4-Thiadiazole-2-thiol

  • Molecular FormulaC2H2N2S2
  • Average mass118.181 Da
  • Monoisotopic mass117.965935 Da
  • ChemSpider ID2298787

More details:

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

1,3,4-Thiadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
1,3,4-Thiadiazole-2(3H)-thione [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-Thiadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
1,3,4-Thiadiazole-2-thiol [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-Thiadiazole-2-thiol [French] [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-thiadiazole-2-thione
18686-82-3 [RN]
242-504-5 [EINECS]
5-mercapto-1,3,4-thiadiazole
MTD:2-Mereapto-1,3,4-Thiadiazole
More...

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

NSC 184817 [DBID]
NSC184817 [DBID]
ZINC05226028 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B22556
      36/37/38 Alfa Aesar B22556
      H315-H319-H335 Alfa Aesar B22556
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22556
      Warning Alfa Aesar B22556
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22556

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

Density: 1.5±0.1 g/cm3
Boiling Point: 198.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 73.6±22.6 °C
Index of Refraction: 1.666
Molar Refractivity: 29.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.04
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 78.0±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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000658 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):  1.863e+005
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.514E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -3.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3730
   Biowin6 (MITI Non-Linear Model):   0.2660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8755
 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):  0.0877 Pa (0.000658 mm Hg)
  Log Koa (Koawin est  ): 2.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  1.37E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00273 
       Octanol/air (Koa) model:  1.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3845 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.54
      Log Koc:  1.062 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.71  hours   (1.28 days)
    Half-Life from Model Lake :      426.2  hours   (17.76 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.683           3.45         1000       
   Water     49              360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0901          3.24e+003    0          
     Persistence Time: 298 hr

Click to predict properties on the Chemicalize site


Advertisement