Methimazole C4H6N2S structure

Flashcard maker : Lily Taylor

C4H6N2S structure
Molecular Formula C4H6N2S
Average mass 114.169 Da
Density 1.3±0.1 g/cm3
Boiling Point 154.8±23.0 °C at 760 mmHg
Flash Point 47.4±22.6 °C
Molar Refractivity 33.1±0.4 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 61.9±5.0 dyne/cm
Molar Volume 88.9±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      144-147 °C SynQuest
      145 °C TCI M0868
      144-147 °C Alfa Aesar
      146 °C LKT Labs
      [M1976]
      144-148 °C Merck Millipore 4566, 841473
      147 °C Jean-Claude Bradley Open Melting Point Dataset 28248, 28249, 28250, 28251, 28252
      146 °C Jean-Claude Bradley Open Melting Point Dataset 16823, 2790, 25380, 28248, 28249, 28250, 28251, 28252
      145.5 °C Jean-Claude Bradley Open Melting Point Dataset 28248, 28249, 28250, 28251, 28252
      144-147 °C Alfa Aesar A13094
      144-147 °C SynQuest 64444, 7H69-1-X1
      145 °C Biosynth Q-201364
    • Experimental Boiling Point:

      280 °C (Decomposes) Alfa Aesar
      280 °C LKT Labs
      [M1976]
      280 °C (Decomposes) Alfa Aesar A13094
      280 °C (Decomposes) SynQuest 64444, 7H69-1-X1
    • Experimental LogP:

      -0.34 Vitas-M STK802184, STK300018
    • Experimental Flash Point:

      280 °C Biosynth Q-201364
      100 °C SynQuest 64444, 7H69-1-X1
    • Experimental Gravity:

      280 g/mL Biosynth Q-201364
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0208
      DMSO 23 mg/mL (201 mM); Water 23 mg/mL (201 mM) MedChem Express HY-B0208
      Freely soluble in water. Soluble in alcohol, chloroform. Sparingly soluble in ether, benzene. Alfa Aesar A13094
      Soluble in water, alcohol or chloroform. Slightly soluble in ether or benzene. LKT Labs
      [M1976]
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      145 °C TCI
      145 °C TCI M0868
  • Miscellaneous
    • Safety:

      24-37 Alfa Aesar A13094
      24-37-60 Alfa Aesar A13094
      43-63 Alfa Aesar A13094
      H317 361 LKT Labs
      [M1976]
      H361-H317 Alfa Aesar A13094
      Harmful/Irritant/Teratogenic/Stench/Store under Argon SynQuest 64444, 7H69-1-X1
      None LKT Labs
      [M1976]
      P261; P262 Biosynth Q-201364
      P261-P280-P281-P363-P405-P501a Alfa Aesar A13094
      R43 62 63 LKT Labs
      [M1976]
      Warning Alfa Aesar A13094
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A13094
      Xn LKT Labs
      [M1976]
    • Target Organs:

      Thyroid Hormone Synthesis inhibitor TargetMol T0840
    • Compound Source:

      synthetic Microsource
      [01500396]
    • Bio Activity:

      Antithyroid; Zerenex Molecular
      [ZBioX-0676]
      Endocrinology/ Hormones TargetMol T0840
      Methimazole(Tapazole, Northyx) is an antithyroid medicine. MedChem Express
      Methimazole(Tapazole, Northyx) is an antithyroid medicine.; Target: Others; Methimazole is an antithyroid drug, and part of the thioamide group. MedChem Express HY-B0208
      Methimazole(Tapazole, Northyx) is an antithyroid medicine.;Target: Methimazole is an antithyroid drug, and part of the thioamide group. Like its counterpart propylthiouracil, a major side effect of treatment is agranulocytosis. Methimazole is a drug used to treat hyperthyroidism, a condition that occurs when the thyroid gland begins to produce an excess of thyroid hormone. The drug may also be taken before thyroid surgery to lower thyroid hormone levels and minimize the effects of thyroid manipulation. Additionally, Methimazole is used in the veterinary setting to treat hyperthyroidism in cats.Methimazole inhibits the enzyme thyroperoxidase, which normally acts in thyroid hormone synthesis by oxidizing the anion iodide (I-) to iodine (I0), facilitating iodine’s addition to tyrosine residues on the hormone precursor thyroglobulin, a necessary step in the synthesis of triiodothyronine (T3) and thyroxine. It does not inhibit the action of the sodium-dependent iodide transporte MedChem Express HY-B0208
      Others MedChem Express HY-B0208
      Thyroid peripheral conversion TargetMol T0840
  • Gas Chromatography
    • Retention Index (Kovats):

      1009 (estimated with error: 89) NIST Spectra mainlib_236047, replib_245897, replib_248098

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

Density: 1.3±0.1 g/cm3
Boiling Point: 154.8±23.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 47.4±22.6 °C
Index of Refraction: 1.667
Molar Refractivity: 33.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.69
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.69
Polar Surface Area: 47 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 88.9±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) = -0.49
 Log Kow (Exper. database match) = -0.34
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 258.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 62.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000332 (Modified Grain method)
 MP (exp database): 146 deg C
 BP (exp database): 280 deg C
 Subcooled liquid VP: 0.00561 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): 1.025e+005
 log Kow used: -0.34 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.03E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.866E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.34 (exp database)
 Log Kaw used: -4.081 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.741
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9033
 Biowin2 (Non-Linear Model) : 0.9834
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8927 (weeks )
 Biowin4 (Primary Survey Model) : 3.8885 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5119
 Biowin6 (MITI Non-Linear Model): 0.5479
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0416
 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): 0.748 Pa (0.00561 mm Hg)
 Log Koa (Koawin est ): 3.741
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.01E-006 
 Octanol/air (Koa) model: 1.35E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000145 
 Mackay model : 0.000321 
 Octanol/air (Koa) model: 1.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 150.5688 E-12 cm3/molecule-sec
 Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.852 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.088
 Log Koc: 0.908 

 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: -0.34 (expkow database)

 Volatilization from Water:
 Henry LC: 2.03E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 309.3 hours (12.89 days)
 Half-Life from Model Lake : 3463 hours (144.3 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.263 1.69 1000 
 Water 48.4 360 1000 
 Soil 51.2 720 1000 
 Sediment 0.089 3.24e+003 0 
 Persistence Time: 332 hr




 

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