triflusulfuron-methyl C_{17}H_{19}F_{3}N_{6}O_{6}S structure
Molecular Formula | C_{17}H_{19}F_{3}N_{6}O_{6}S |
Average mass | 492.430 Da |
Density | 1.5±0.1 g/cm^{3} |
Boiling Point | |
Flash Point | |
Molar Refractivity | 106.0±0.4 cm^{3} |
Polarizability | 42.0±0.5 10^{-24}cm^{3} |
Surface Tension | 59.2±3.0 dyne/cm |
Molar Volume | 329.7±3.0 cm^{3} |
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.5±0.1 g/cm^{3} |
Boiling Point: | |
Vapour Pressure: | |
Enthalpy of Vaporization: | |
Flash Point: | |
Index of Refraction: | 1.556 |
Molar Refractivity: | 106.0±0.4 cm^{3} |
#H bond acceptors: | 12 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 9 |
#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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.53 (Adapted Stein & Brown method) Melting Pt (deg C): 259.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-013 (Modified Grain method) Subcooled liquid VP: 7.59E-011 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): 0.3432 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021358 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.965E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -12.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1577 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1046 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7549 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0130 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8379 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): 1.01E-008 Pa (7.59E-011 mm Hg) Log Koa (Koawin est ): 16.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 296 Octanol/air (Koa) model: 4.19E+003 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 = 3.8767 E-12 cm3/molecule-sec Half-Life = 2.759 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.109 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1478 Log Koc: 3.170 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.991E-002 L/mol-sec Kb Half-Life at pH 8: 268.214 days Kb Half-Life at pH 7: 7.343 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.017 (BCF = 103.9) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.039E+011 hours (4.331E+009 days) Half-Life from Model Lake : 1.134E+012 hours (4.724E+010 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.000437 66.2 1000 Water 4.12 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.51 3.89e+004 0 Persistence Time: 8.06e+003 hr
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