8-(2-Chlorophenyl)-3-methyl-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CN1CN2C(=O)CC(C(=C2SC1)C#N)c3ccccc3Cl
InChI=1S/C15H14ClN3OS/c1-18-8-19-14(20)6-11(10-4-2-3-5-13(10)16)12(7-17)15(19)21-9-18/h2-5,11H,6,8-9H2,1H3
SINFAPXNUDLWPO-UHFFFAOYSA-N
CSID:4152314, http://www.chemspider.com/Chemical-Structure.4152314.html (accessed 20:14, Jun 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.38 (Adapted Stein & Brown method) Melting Pt (deg C): 205.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.4E-010 (Modified Grain method) Subcooled liquid VP: 6.8E-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): 1641 log Kow used: 0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.154E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.58 (KowWin est) Log Kaw used: -6.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7794 Biowin2 (Non-Linear Model) : 0.8949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8196 (months ) Biowin4 (Primary Survey Model) : 3.0047 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0370 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1116 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): 9.07E-006 Pa (6.8E-008 mm Hg) Log Koa (Koawin est ): 7.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.331 Octanol/air (Koa) model: 6.44E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.964 Octanol/air (Koa) model: 0.000515 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.9688 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 Hrs 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): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7021 Log Koc: 3.846 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 = 0.500 (BCF = 3.162) log Kow used: 0.58 (estimated) Volatilization from Water: Henry LC: 3.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.958E+005 hours (1.232E+004 days) Half-Life from Model Lake : 3.227E+006 hours (1.344E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0702 1.29 1000 Water 52.7 1.44e+003 1000 Soil 47.2 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 782 hr
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