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N~3~-(4-Chloro-2-methylphenyl)-N~2~-(4-fluorophenyl)-5-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CCCc1cc(=O)n2c(c(sc2n1)C(=O)Nc3ccc(cc3)F)C(=O)Nc4ccc(cc4C)Cl
InChI=1S/C24H20ClFN4O3S/c1-3-4-17-12-19(31)30-20(22(32)29-18-10-5-14(25)11-13(18)2)21(34-24(30)28-17)23(33)27-16-8-6-15(26)7-9-16/h5-12H,3-4H2,1-2H3,(H,27,33)(H,29,32)
XRBGBMZQHJUDGO-UHFFFAOYSA-N
CSID:1181227, http://www.chemspider.com/Chemical-Structure.1181227.html (accessed 21:15, Apr 24, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.40 (Adapted Stein & Brown method) Melting Pt (deg C): 331.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-018 (Modified Grain method) Subcooled liquid VP: 5.36E-015 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): 0.03488 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.369E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -18.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2027 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2455 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1644 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4107 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): 7.15E-013 Pa (5.36E-015 mm Hg) Log Koa (Koawin est ): 23.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.2E+006 Octanol/air (Koa) model: 1.1E+011 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 = 81.3164 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.578 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec Half-Life = 0.354 Days (at 7E11 mol/cm3) Half-Life = 8.495 Hrs 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 : 2.784E+006 Log Koc: 6.445 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 = 3.194 (BCF = 1564) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 6.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.089E+017 hours (8.705E+015 days) Half-Life from Model Lake : 2.279E+018 hours (9.496E+016 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 4.11e-006 2.3 1000 Water 2.8 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 15.5 3.89e+004 0 Persistence Time: 9.63e+003 hr
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