4-amino-3-hydrazino-5-mercapto-1,2,4-triazole C2H6N6S structure – Flashcards
Flashcard maker : Candace Young
| Molecular Formula | C2H6N6S |
| Average mass | 146.174 Da |
| Density | 2.3±0.1 g/cm3 |
| Boiling Point | 275.0±23.0 °C at 760 mmHg |
| Flash Point | 120.1±22.6 °C |
| Molar Refractivity | 33.5±0.5 cm3 |
| Polarizability | 13.3±0.5 10-24cm3 |
| Surface Tension | 130.0±7.0 dyne/cm |
| Molar Volume | 63.2±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.3±0.1 g/cm3 |
| Boiling Point: | 275.0±23.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.3±3.0 kJ/mol |
| Flash Point: | 120.1±22.6 °C |
| Index of Refraction: | 2.094 |
| Molar Refractivity: | 33.5±0.5 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 6 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | -2.38 |
| ACD/LogD (pH 5.5): | -2.11 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.70 |
| ACD/LogD (pH 7.4): | -2.11 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.70 |
| Polar Surface Area: | 124 Å2 |
| Polarizability: | 13.3±0.5 10-24cm3 |
| Surface Tension: | 130.0±7.0 dyne/cm |
| Molar Volume: | 63.2±7.0 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) = -1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.96 (Adapted Stein & Brown method) Melting Pt (deg C): 159.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-007 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 4.976e+004 log Kow used: -1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.953E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.30 (KowWin est) Log Kaw used: -13.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6780 Biowin2 (Non-Linear Model) : 0.7177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8762 (weeks ) Biowin4 (Primary Survey Model) : 3.6368 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0957 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 0.00243 Pa (1.82E-005 mm Hg) Log Koa (Koawin est ): 12.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 0.545 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0427 Mackay model : 0.09 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.0000 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.39 Log Koc: 1.536 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: -1.30 (estimated) Volatilization from Water: Henry LC: 5.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.28E+012 hours (5.333E+010 days) Half-Life from Model Lake : 1.396E+013 hours (5.818E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.37e-008 2.04 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
