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3-(3,4-Dimethylphenyl)-6-oxo-8-(2-thienyl)-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
Cc1ccc(cc1C)N2CN3C(=O)CC(C(=C3SC2)C#N)c4cccs4
InChI=1S/C20H19N3OS2/c1-13-5-6-15(8-14(13)2)22-11-23-19(24)9-16(18-4-3-7-25-18)17(10-21)20(23)26-12-22/h3-8,16H,9,11-12H2,1-2H3
CPYYABBMKADIBH-UHFFFAOYSA-N
CSID:2412455, http://www.chemspider.com/Chemical-Structure.2412455.html (accessed 02:37, Jul 4, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.15 (Adapted Stein & Brown method) Melting Pt (deg C): 243.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-012 (Modified Grain method) Subcooled liquid VP: 5.26E-010 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): 6.181 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.811E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -6.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0418 Biowin2 (Non-Linear Model) : 0.9883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7401 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9439 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1278 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5642 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): 7.01E-008 Pa (5.26E-010 mm Hg) Log Koa (Koawin est ): 9.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.8 Octanol/air (Koa) model: 0.000773 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.0582 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 330.3254 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.314 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 : 1.94E+004 Log Koc: 4.288 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 = 1.594 (BCF = 39.25) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 7.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.541E+005 hours (6422 days) Half-Life from Model Lake : 1.682E+006 hours (7.006E+004 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.01 0.776 1000 Water 10 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 0.269 3.89e+004 0 Persistence Time: 3.58e+003 hr
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