U0126 C18H16N6S2 structure
Molecular Formula | C18H16N6S2 |
Average mass | 380.490 Da |
Density | 1.4±0.1 g/cm3 |
Boiling Point | 565.1±50.0 °C at 760 mmHg |
Flash Point | 295.6±30.1 °C |
Molar Refractivity | 108.6±0.4 cm3 |
Polarizability | 43.0±0.5 10-24cm3 |
Surface Tension | 92.9±5.0 dyne/cm |
Molar Volume | 263.2±5.0 cm3 |
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.4±0.1 g/cm3 |
Boiling Point: | 565.1±50.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
Enthalpy of Vaporization: | 84.9±3.0 kJ/mol |
Flash Point: | 295.6±30.1 °C |
Index of Refraction: | 1.762 |
Molar Refractivity: | 108.6±0.4 cm3 |
#H bond acceptors: | 6 |
#H bond donors: | 8 |
#Freely Rotating Bonds: | 7 |
#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) = -1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.07 (Adapted Stein & Brown method) Melting Pt (deg C): 278.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.79E-015 (Modified Grain method) Subcooled liquid VP: 6.16E-012 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): 1.978e+005 log Kow used: -1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4273e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.478E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.11 (KowWin est) Log Kaw used: -17.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0206 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9726 (months ) Biowin4 (Primary Survey Model) : 3.0382 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4596 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1284 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): 8.21E-010 Pa (6.16E-012 mm Hg) Log Koa (Koawin est ): 16.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+003 Octanol/air (Koa) model: 1.87E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.4495 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.723 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.002025 E-17 cm3/molecule-sec Half-Life = 565.925 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.219E+005 Log Koc: 5.508 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: -1.11 (estimated) Volatilization from Water: Henry LC: 2.49E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.587E+016 hours (1.911E+015 days) Half-Life from Model Lake : 5.004E+017 hours (2.085E+016 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 8.3e-008 1.45 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr