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5-{4-[(3-Fluoropropyl)sulfanyl]-1,2,5-thiadiazol-3-yl}-1-methyl-1,2,3,6-tetrahydropyridine
CN1CCC=C(C1)C2=NSN=C2SCCCF
InChI=1S/C11H16FN3S2/c1-15-6-2-4-9(8-15)10-11(14-17-13-10)16-7-3-5-12/h4H,2-3,5-8H2,1H3
NQKPPQNBFQLLIZ-UHFFFAOYSA-N
CSID:8282886, http://www.chemspider.com/Chemical-Structure.8282886.html (accessed 15:07, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.53 (Adapted Stein & Brown method) Melting Pt (deg C): 146.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-006 (Modified Grain method) Subcooled liquid VP: 5.95E-005 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): 395.6 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1297.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.183E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -6.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4121 Biowin2 (Non-Linear Model) : 0.0433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3402 (weeks-months) Biowin4 (Primary Survey Model) : 3.1653 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0454 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6739 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): 0.00793 Pa (5.95E-005 mm Hg) Log Koa (Koawin est ): 9.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000378 Octanol/air (Koa) model: 0.00139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0135 Mackay model : 0.0294 Octanol/air (Koa) model: 0.0999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.1534 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.0214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5056 Log Koc: 3.704 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 = 1.692 (BCF = 49.24) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 5.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.735E+005 hours (7229 days) Half-Life from Model Lake : 1.893E+006 hours (7.886E+004 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.00927 0.253 1000 Water 17.7 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.517 8.1e+003 0 Persistence Time: 1.13e+003 hr
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