ChemSpider 2D Image | Oxythiamine | C12H16N3O2S

Oxythiamine

  • Molecular FormulaC12H16N3O2S
  • Average mass266.339 Da
  • Monoisotopic mass266.095764 Da
  • ChemSpider ID8358

  • Charge - Charge

More details:

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

136-16-3 [RN]
5-(2-Hydroxyethyl)-3-((4-hydroxy-2-methyl-5-pyrimidinyl)methyl)-4-methyl-thiazolium
5-(2-Hydroxyethyl)-4-methyl-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)methyl]-1,3-thiazol-3-ium [ACD/IUPAC Name]
5-(2-Hydroxyethyl)-4-methyl-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)methyl]-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
5-(2-Hydroxyéthyl)-4-méthyl-3-[(2-méthyl-6-oxo-1,6-dihydro-5-pyrimidinyl)méthyl]-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
Oxythiamine
Thiazolium, 3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-
Thiazolium, 3-[(1,6-dihydro-2-methyl-6-oxo-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl- [ACD/Index Name]
Thiazolium, 5-(2-hydroxyethyl)-3-((4-hydroxy-2-methyl-5-pyrimidinyl)methyl)-4-methyl-
5-(2-hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chloride
More...

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

4153910 [DBID]
NSC56348 [DBID]
ZINC00057436 [DBID]
ZINC01686873 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. ChEBI CHEBI:78249

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#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: 94 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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-014  (Modified Grain method)
    Subcooled liquid VP: 7.54E-012 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):  483.8
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.079E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -14.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0990
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.1127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2891
 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):  1.01E-009 Pa (7.54E-012 mm Hg)
  Log Koa (Koawin est  ): 16.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+003 
       Octanol/air (Koa) model:  5.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3868 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.963 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  560.6
      Log Koc:  2.749 

 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 = 0.091 (BCF = 1.232)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+013  hours   (4.927E+011 days)
    Half-Life from Model Lake :  1.29E+014  hours   (5.375E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000148        5.97         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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