2-(Methylthio)thiazoline C4H7NS2 structure

C4H7NS2 structure
Molecular Formula C4H7NS2
Average mass 133.235 Da
Density 1.3±0.1 g/cm3
Boiling Point 216.5±9.0 °C at 760 mmHg
Flash Point 84.7±18.7 °C
Molar Refractivity 36.9±0.5 cm3
Polarizability 14.6±0.5 10-24cm3
Surface Tension 48.0±7.0 dyne/cm
Molar Volume 100.8±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-17349]
    • Safety:

      20/21/22 Novochemy
      [NC-17349]
      20/21/36/37/39 Novochemy
      [NC-17349]
      GHS07; GHS09 Novochemy
      [NC-17349]
      H332; H403 Novochemy
      [NC-17349]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-17349]
      R22 Novochemy
      [NC-17349]
      Warning Novochemy
      [NC-17349]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 216.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 84.7±18.7 °C
Index of Refraction: 1.654
Molar Refractivity: 36.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.18
ACD/KOC (pH 5.5): 107.96
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 126.41
Polar Surface Area: 63 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 100.8±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) = 2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 204.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 28.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.243 (Modified Grain method)
 Subcooled liquid VP: 0.261 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): 617
 log Kow used: 2.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2400.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.43E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.904E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.53 (KowWin est)
 Log Kaw used: -5.003 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.533
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6841
 Biowin2 (Non-Linear Model) : 0.7534
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9048 (weeks )
 Biowin4 (Primary Survey Model) : 3.6555 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3557
 Biowin6 (MITI Non-Linear Model): 0.3041
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5165
 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): 34.8 Pa (0.261 mm Hg)
 Log Koa (Koawin est ): 7.533
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.62E-008 
 Octanol/air (Koa) model: 8.38E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.11E-006 
 Mackay model : 6.9E-006 
 Octanol/air (Koa) model: 0.00067 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.9310 E-12 cm3/molecule-sec
 Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.742 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.01E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 280.7
 Log Koc: 2.448 

 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 = 1.248 (BCF = 17.7)
 log Kow used: 2.53 (estimated)

 Volatilization from Water:
 Henry LC: 2.43E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2782 hours (115.9 days)
 Half-Life from Model Lake : 3.045E+004 hours (1269 days)

 Removal In Wastewater Treatment:
 Total removal: 3.20 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.08 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 1.29 23.5 1000 
 Water 24.5 360 1000 
 Soil 74.1 720 1000 
 Sediment 0.179 3.24e+003 0 
 Persistence Time: 516 hr




 

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