2-Mercapto-5-methyl-1,3,4-thiadiazole C3H4N2S2 structure – Flashcards

Flashcard maker : Ethan Carter

C3H4N2S2 structure
Molecular Formula C3H4N2S2
Average mass 132.207 Da
Density 1.4±0.1 g/cm3
Boiling Point 227.4±23.0 °C at 760 mmHg
Flash Point 91.4±22.6 °C
Molar Refractivity 33.8±0.3 cm3
Polarizability 13.4±0.5 10-24cm3
Surface Tension 62.4±3.0 dyne/cm
Molar Volume 94.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      182-189 °C SynQuest
      186 °C TCI M0976
      182-185 °C Alfa Aesar
      186-187 °C MolMall
      187 °C Jean-Claude Bradley Open Melting Point Dataset 12202
      184 °C Jean-Claude Bradley Open Melting Point Dataset 2796
      188-189 °C SynQuest 62479, 72601, 7H61-1-X3, 7H67-1-02
      182-185 °C Alfa Aesar B21355
      182-189 °C SynQuest 72601, 62479, 7H67-1-02, 7H61-1-X3
      186-187 °C MolMall 508
      184-187 °C LabNetwork LN00184473
    • Experimental LogP:

      1.263 Vitas-M STK177285, STK177285
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      186 °C TCI
      186 °C TCI M0976
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-37 Alfa Aesar B21355
      36/37/38 Alfa Aesar B21355
      GHS07 Biosynth W-106986
      GHS07; GHS09 Novochemy
      H315; H319; H335 Biosynth W-106986
      H315-H319-H335 Alfa Aesar B21355
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 085726
      Irritant/Keep Cold SynQuest 62479, 7H61-1-X3, 72601, 7H67-1-02
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P261; P305+P351+P338 Biosynth W-106986
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21355
      R36/37/38 SynQuest 62479, 7H61-1-X3, 72601, 7H67-1-02
      R52/53 Novochemy
      S22,S24/25,S26,S36/37/39,S45 SynQuest 62479, 7H61-1-X3, 72601, 7H67-1-02
      Warning Alfa Aesar B21355
      Warning Biosynth W-106986
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21355
  • Gas Chromatography
    • Retention Index (Kovats):

      1164 (estimated with error: 89) NIST Spectra mainlib_340944, replib_237073, replib_270861

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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