Methimazole C4H6N2S structure – Flashcards
Flashcard maker : Anna Collins
Contents
| 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
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
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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