ChemSpider 2D Image | 3-Methyl-1,3,4-thiadiazole-2(3H)-thione  | C3H4N2S2

3-Methyl-1,3,4-thiadiazole-2(3H)-thione

  • Molecular FormulaC3H4N2S2
  • Average mass132.207 Da
  • Monoisotopic mass131.981583 Da
  • ChemSpider ID506971

More details:






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

1,3,4-Thiadiazole-2(3H)-thione, 3-methyl- [ACD/Index Name]
3-Methyl-1,3,4-thiadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3-Méthyl-1,3,4-thiadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
3-Methyl-1,3,4-thiadiazole-2(3H)-thione [ACD/IUPAC Name]
δ2-1,3,4-Thiadiazoline-5-thione, 4-methyl-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 173.8±23.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 58.9±22.6 °C
Index of Refraction: 1.730
Molar Refractivity: 35.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.23
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.23
Polar Surface Area: 73 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 89.7±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00288  (Modified Grain method)
    Subcooled liquid VP: 0.00878 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):  1.088e+005
       log Kow used: -0.10 (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 :   4.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.604E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -2.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3317
   Biowin6 (MITI Non-Linear Model):   0.1977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7960
 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):  1.17 Pa (0.00878 mm Hg)
  Log Koa (Koawin est  ): 2.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-006 
       Octanol/air (Koa) model:  1.01E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.26E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  8.09E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6493 E-12 cm3/molecule-sec
      Half-Life =     0.846 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.33
      Log Koc:  1.156 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.44  hours
    Half-Life from Model Lake :      264.8  hours   (11.03 days)

 Removal In Wastewater Treatment:
    Total removal:               4.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.99            20.3         1000       
   Water     48.5            360          1000       
   Soil      47.5            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 275 hr




                    

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