1-[(Isopropylideneamino)oxy]-3-{[4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}-1-propanone
CC(=NOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c2cccs2)C
InChI=1S/C15H14F3N3O4S2/c1-9(2)21-25-13(22)5-7-27(23,24)14-19-10(11-4-3-6-26-11)8-12(20-14)15(16,17)18/h3-4,6,8H,5,7H2,1-2H3
XGTBEUMCIURYLV-UHFFFAOYSA-N
CSID:12550798, http://www.chemspider.com/Chemical-Structure.12550798.html (accessed 20:57, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.36 (Adapted Stein & Brown method) Melting Pt (deg C): 210.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-010 (Modified Grain method) Subcooled liquid VP: 3.39E-008 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): 6.915 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.879E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -8.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0265 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7549 (months ) Biowin4 (Primary Survey Model) : 2.9653 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3569 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3472 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): 4.52E-006 Pa (3.39E-008 mm Hg) Log Koa (Koawin est ): 11.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.664 Octanol/air (Koa) model: 0.0598 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 0.827 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.2203 E-12 cm3/molecule-sec Half-Life = 0.408 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.895 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.269E+004 Log Koc: 4.103 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.554E-001 L/mol-sec Kb Half-Life at pH 8: 14.444 days Kb Half-Life at pH 7: 144.438 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.566 (BCF = 36.8) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 8.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.377E+007 hours (5.736E+005 days) Half-Life from Model Lake : 1.502E+008 hours (6.258E+006 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.0152 9.79 1000 Water 11.3 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.246 1.3e+004 0 Persistence Time: 2.55e+003 hr
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