ChemSpider 2D Image | 2-Mercapto-5-methyl-1,3,4-thiadiazole | C3H4N2S2

2-Mercapto-5-methyl-1,3,4-thiadiazole

  • Molecular FormulaC3H4N2S2
  • Average mass132.207 Da
  • Monoisotopic mass131.981583 Da
  • ChemSpider ID1414905

More details:






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

1,3,4-Thiadiazole-2(3H)-thione, 5-methyl- [ACD/Index Name]
249-667-1 [EINECS]
29490-19-5 [RN]
2-Mercapto-5-methyl-1,3,4-thiadiazole
2-methyl-5-mercapto-1,2,4-thiadiazole
5-Methyl-1,3,4-thiadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-Methyl-1,3,4-thiadiazole-2(3H)-thione [ACD/IUPAC Name]
5-Méthyl-1,3,4-thiadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
MFCD00038349 [MDL number]
[29490-19-5]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

188573_ALDRICH [DBID]
AI3-62194 [DBID]
CCRIS 4693 [DBID]
EPA Pesticide Chemical Code 064101 [DBID]
ZINC02168303 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 227.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 91.4±22.6 °C
Index of Refraction: 1.637
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.66
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 94.2±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000347 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):  1.689e+004
       log Kow used: 0.85 (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 :   2.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.737E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -2.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.782
      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)    :   0.3193
   Biowin6 (MITI Non-Linear Model):   0.2190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  0.0463 Pa (0.000347 mm Hg)
  Log Koa (Koawin est  ): 3.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-005 
       Octanol/air (Koa) model:  1.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00234 
       Mackay model           :  0.00516 
       Octanol/air (Koa) model:  1.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8673 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.68
      Log Koc:  1.271 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.71  hours   (1.03 days)
    Half-Life from Model Lake :        366  hours   (15.25 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.789           3.96         1000       
   Water     46.1            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 301 hr




                    

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