ChemSpider 2D Image | 3,4,5-Trimethyl-1,3-thiazol-3-ium | C6H10NS

3,4,5-Trimethyl-1,3-thiazol-3-ium

  • Molecular FormulaC6H10NS
  • Average mass128.215 Da
  • Monoisotopic mass128.052841 Da
  • ChemSpider ID392198
  • Charge - Charge


More details:






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

3,4,5-Trimethyl-1,3-thiazol-3-ium [ACD/IUPAC Name]
3,4,5-Trimethyl-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
3,4,5-Triméthyl-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
Thiazolium, 3,4,5-trimethyl- [ACD/Index Name]
40265-67-6 [RN]
TMZ

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 32 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.564  (Modified Grain method)
    Subcooled liquid VP: 0.592 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):  525.2
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1697.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -2.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7958
   Biowin2 (Non-Linear Model)     :   0.9123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4223
   Biowin6 (MITI Non-Linear Model):   0.3961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0825
 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):  78.9 Pa (0.592 mm Hg)
  Log Koa (Koawin est  ): 5.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-008 
       Octanol/air (Koa) model:  2.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  2.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5118 E-12 cm3/molecule-sec
      Half-Life =     4.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.2
      Log Koc:  2.599 

 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 = 1.329 (BCF = 21.32)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.818  hours
    Half-Life from Model Lake :      180.2  hours   (7.51 days)

 Removal In Wastewater Treatment:
    Total removal:               8.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                4.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.98            102          1000       
   Water     23.2            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.201           3.24e+003    0          
     Persistence Time: 423 hr




                    

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