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5-[1,2-Dimethyl-6-(trifluoromethyl)-4(1H)-pyridinylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(N1C)C(F)(F)F
InChI=1S/C12H10F3N3O2S/c1-5-3-6(4-7(18(5)2)12(13,14)15)8-9(19)16-11(21)17-10(8)20/h3-4H,1-2H3,(H2,16,17,19,20,21)
XCMMTCYZFGSLPG-UHFFFAOYSA-N
CSID:780502, http://www.chemspider.com/Chemical-Structure.780502.html (accessed 14:25, May 10, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.20 (Adapted Stein & Brown method) Melting Pt (deg C): 234.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-011 (Modified Grain method) Subcooled liquid VP: 1.82E-009 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): 80.2 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 807.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.310E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -9.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2911 Biowin2 (Non-Linear Model) : 0.0179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6218 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2384 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0020 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6807 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): 2.43E-007 Pa (1.82E-009 mm Hg) Log Koa (Koawin est ): 12.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.4 Octanol/air (Koa) model: 0.257 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2221 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.243 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 433.5 Log Koc: 2.637 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 = 1.178 (BCF = 15.08) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 6.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.622E+008 hours (6.758E+006 days) Half-Life from Model Lake : 1.769E+009 hours (7.372E+007 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.0114 3.4 1000 Water 14 4.32e+003 1000 Soil 85.8 8.64e+003 1000 Sediment 0.113 3.89e+004 0 Persistence Time: 3.91e+003 hr
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