3-Aminopyridine-2-carboxaldehyde thiosemicarbazone C_{7}H_{9}N_{5}S structure
Molecular Formula | C_{7}H_{9}N_{5}S |
Average mass | 195.245 Da |
Density | 1.5±0.1 g/cm^{3} |
Boiling Point | 436.0±55.0 °C at 760 mmHg |
Flash Point | 217.5±31.5 °C |
Molar Refractivity | 52.6±0.5 cm^{3} |
Polarizability | 20.8±0.5 10^{-24}cm^{3} |
Surface Tension | 61.1±7.0 dyne/cm |
Molar Volume | 133.1±7.0 cm^{3} |
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.5±0.1 g/cm^{3} |
Boiling Point: | 436.0±55.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
Enthalpy of Vaporization: | 69.2±3.0 kJ/mol |
Flash Point: | 217.5±31.5 °C |
Index of Refraction: | 1.720 |
Molar Refractivity: | 52.6±0.5 cm^{3} |
#H bond acceptors: | 5 |
#H bond donors: | 5 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 1 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.24 (Adapted Stein & Brown method) Melting Pt (deg C): 140.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-006 (Modified Grain method) Subcooled liquid VP: 5.42E-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): 2883 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.707e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.297E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -12.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4764 Biowin2 (Non-Linear Model) : 0.3503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3644 (weeks-months) Biowin4 (Primary Survey Model) : 3.6444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0816 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3783 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): 0.00723 Pa (5.42E-005 mm Hg) Log Koa (Koawin est ): 12.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000415 Octanol/air (Koa) model: 0.288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0148 Mackay model : 0.0321 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.5210 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.161 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.2 Log Koc: 2.042 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: -0.12 (estimated) Volatilization from Water: Henry LC: 1.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.178E+010 hours (2.157E+009 days) Half-Life from Model Lake : 5.648E+011 hours (2.354E+010 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 2.24e-007 2.32 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 979 hr