ChemSpider 2D Image | 2-Methyl-1,3-thiazol-3-ium | C4H6NS

2-Methyl-1,3-thiazol-3-ium

  • Molecular FormulaC4H6NS
  • Average mass100.162 Da
  • Monoisotopic mass100.021545 Da
  • ChemSpider ID11665038
  • Charge - Charge


More details:






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

2-Methyl-1,3-thiazol-3-ium [ACD/IUPAC Name]
2-Methyl-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
2-Méthyl-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
Thiazole, 2-methyl-, conjugate acid [ACD/Index Name]

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

Density:
Boiling Point: 128.5±0.0 °C at 760 mmHg
Vapour Pressure: 12.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 28.9±7.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 77.63
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.10
ACD/KOC (pH 7.4): 78.29
Polar Surface Area: 42 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  128.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5689
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9220.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -3.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7550
   Biowin2 (Non-Linear Model)     :   0.8982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4751
   Biowin6 (MITI Non-Linear Model):   0.5525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 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):  1.32E+003 Pa (9.92 mm Hg)
  Log Koa (Koawin est  ): 5.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-009 
       Octanol/air (Koa) model:  4.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.19E-008 
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  3.94E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7908 E-12 cm3/molecule-sec
      Half-Life =     2.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.32E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 0.486 (BCF = 3.062)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      138.8  hours   (5.785 days)
    Half-Life from Model Lake :       1598  hours   (66.59 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.26            67.7         1000       
   Water     36.6            360          1000       
   Soil      59              720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 400 hr




                    

Click to predict properties on the Chemicalize site






Advertisement