ChemSpider 2D Image | 6-Methyl-2-thiouracil | C5H6N2OS

6-Methyl-2-thiouracil

  • Molecular FormulaC5H6N2OS
  • Average mass142.179 Da
  • Monoisotopic mass142.020081 Da
  • ChemSpider ID580871

More details:



Featured data source



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

6-Methyl-2-thiouracil
2(1H)-pyrimidinethione, 4-hydroxy-6-methyl-
200-252-3 [EINECS]
2-Mercapto-4-methyl-6-hydroxypyrimidine
4(1H)-Pyrimidinone, 2,3-dihydro-6-methyl-2-thioxo- [ACD/Index Name]
4(3H)-pyrimidinone, 2-mercapto-6-methyl-
4150
4-Hydroxy-2-mercapto 6-methylpyrimidine
4-Hydroxy-2-mercapto-6-methylpyrimidine
4-Hydroxy-6-methylpyrimidine-2(1H)-thione
More...

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

46453_RIEDEL [DBID]
69400_FLUKA [DBID]
AC-907/30003038 [DBID]
AI3-25476 [DBID]
CCRIS 409 [DBID]
CCRIS 4693 [DBID]
DivK1c_000719 [DBID]
EU-0095998 [DBID]
H33800_ALDRICH [DBID]
HSDB 3366 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30996]
      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Incompatible with strong oxidizing agents, iodine, metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 200 mg kg-1, IPR-RAT LD50 920 mg kg-1, ORL-RAT LD50 2790 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-30996]
      20/21/36/37/39 Novochemy [NC-30996]
      22-40 Alfa Aesar A17982
      36/37 Alfa Aesar A17982
      Carcinogenic/Harmful/Light Sensitive SynQuest 62775, 8H67-1-X6
      GHS07; GHS08 Biosynth W-105535
      GHS07; GHS09 Novochemy [NC-30996]
      H302; H351 Biosynth W-105535
      H332; H403 Novochemy [NC-30996]
      H351-H302 Alfa Aesar A17982
      IRRITANT Matrix Scientific 073074
      P281 Biosynth W-105535
      P281-P264-P301+P312-P308+P313-P405-P501a Alfa Aesar A17982
      P332+P313; P305+P351+P338 Novochemy [NC-30996]
      R52/53 Novochemy [NC-30996]
      Safety glasses, gloves, good ventilation. Handle as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A17982
      Warning Biosynth W-105535
      Warning Novochemy [NC-30996]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A17982
    • Target Organs:

      Antithyroid preparation TargetMol T0304
    • Compound Source:

      synthetic Microsource [01500408]
    • Bio Activity:

      antithyroid TargetMol T0304
      Endocrinology/ Hormones TargetMol T0304
      Methylthiouracil is an antithyroid preparation. MedChem Express
      Methylthiouracil is an antithyroid preparation.; Target: Others; Methylthiouracil is an antithyroid preparation. MedChem Express HY-B0513
      Methylthiouracil is an antithyroid preparation.;Target: Methylthiouracil is an antithyroid preparation. It is a thioamide, closely related to propylthiouracil. The drug acts to decrease the formation of stored thyroid hormone, as thyroglobulin in the thyroid gland. The clinical effects of the drug to treat the hyperthyroid state can have a lag period of up to two weeks, depending on the stores of thyroglobulin and other factors. From Wikipedia. MedChem Express HY-B0513
      Others MedChem Express HY-B0513
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 37.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.42
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.11
Polar Surface Area: 73 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 103.9±5.0 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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-006  (Modified Grain method)
    Subcooled liquid VP: 2.97E-005 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):  4072
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.397E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -7.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1002
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7766  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5490
   Biowin6 (MITI Non-Linear Model):   0.5599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4528
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00396 Pa (2.97E-005 mm Hg)
  Log Koa (Koawin est  ): 7.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000758 
       Octanol/air (Koa) model:  9.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0266 
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.000727 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8850 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.477 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): 0.0419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.476
      Log Koc:  0.811 

 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: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+006  hours   (4.51E+004 days)
    Half-Life from Model Lake : 1.181E+007  hours   (4.92E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0149          2.63         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 567 hr




                    

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