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3-(2-Fluorophenyl)-6-oxo-8-(2,4,5-trimethoxyphenyl)-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
COc1cc(c(cc1OC)OC)C2CC(=O)N3CN(CSC3=C2C#N)c4ccccc4F
InChI=1S/C23H22FN3O4S/c1-29-19-10-21(31-3)20(30-2)8-15(19)14-9-22(28)27-12-26(13-32-23(27)16(14)11-25)18-7-5-4-6-17(18)24/h4-8,10,14H,9,12-13H2,1-3H3
SVPHIWJPAGLKIZ-UHFFFAOYSA-N
CSID:4070925, http://www.chemspider.com/Chemical-Structure.4070925.html (accessed 05:55, Jun 1, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.52 (Adapted Stein & Brown method) Melting Pt (deg C): 262.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-013 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 14.91 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99.764 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.065E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -9.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4830 Biowin2 (Non-Linear Model) : 0.1741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1450 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2191 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1735 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5253 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): 6.64E-009 Pa (4.98E-011 mm Hg) Log Koa (Koawin est ): 11.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 452 Octanol/air (Koa) model: 0.216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.5422 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.158 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 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 : 3.651E+004 Log Koc: 4.562 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 = 0.833 (BCF = 6.803) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 2.71E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.611E+008 hours (1.921E+007 days) Half-Life from Model Lake : 5.03E+009 hours (2.096E+008 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.0195 0.771 1000 Water 28.5 4.32e+003 1000 Soil 71.3 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 1.77e+003 hr
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