Try beta.chemspider
5-(2-Pyridinyl)-1,3,4-oxadiazole-2(3H)-thione
c1ccnc(c1)c2nnc(o2)S
InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-3-1-2-4-8-5/h1-4H,(H,10,12)
KXNWRPICZLNODY-UHFFFAOYSA-N
CSID:1226778, http://www.chemspider.com/Chemical-Structure.1226778.html (accessed 06:42, Jul 9, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.50 (Adapted Stein & Brown method) Melting Pt (deg C): 154.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-007 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 8095 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5500.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.666E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -8.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5077 Biowin2 (Non-Linear Model) : 0.2361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5890 (weeks-months) Biowin4 (Primary Survey Model) : 3.5705 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1784 Biowin6 (MITI Non-Linear Model): 0.0674 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0954 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): 0.0016 Pa (1.2E-005 mm Hg) Log Koa (Koawin est ): 9.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00187 Octanol/air (Koa) model: 0.000541 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0634 Mackay model : 0.13 Octanol/air (Koa) model: 0.0415 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8152 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.71 Log Koc: 1.375 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: 0.98 (estimated) Volatilization from Water: Henry LC: 1.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.394E+006 hours (3.081E+005 days) Half-Life from Model Lake : 8.066E+007 hours (3.361E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00148 4.02 1000 Water 40.9 900 1000 Soil 59 1.8e+003 1000 Sediment 0.086 8.1e+003 0 Persistence Time: 1.05e+003 hr
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