5-Chloro[1,2,5]thiadiazolo[3,4-b]pyridine
Clc1nc2nsnc2cc1 CopyCopied
InChI=1S/C5H2ClN3S/c6-4-2-1-3-5(7-4)9-10-8-3/h1-2H CopyCopied
HKRVGZDCVOZOJM-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
NSC264034 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.72 (Adapted Stein & Brown method) Melting Pt (deg C): 98.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000612 (Modified Grain method) Subcooled liquid VP: 0.00319 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): 9026 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.531E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -4.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4834 Biowin2 (Non-Linear Model) : 0.1910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6133 (weeks-months) Biowin4 (Primary Survey Model) : 3.4348 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2242 Biowin6 (MITI Non-Linear Model): 0.0826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2430 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): 0.425 Pa (0.00319 mm Hg) Log Koa (Koawin est ): 5.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.05E-006 Octanol/air (Koa) model: 4.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000255 Mackay model : 0.000564 Octanol/air (Koa) model: 3.8E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9242 E-12 cm3/molecule-sec Half-Life = 2.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.065 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000409 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 174.9 Log Koc: 2.243 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: 0.97 (estimated) Volatilization from Water: Henry LC: 1.18E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 651.3 hours (27.14 days) Half-Life from Model Lake : 7215 hours (300.6 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.29 52.1 1000 Water 48.1 900 1000 Soil 49.5 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 635 hr
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