Try beta.chemspider
5-(2-Thienyl)-1,3,4-oxadiazol-2(3H)-one
O=C1O/C(=N\N1)c2sccc2
InChI=1S/C6H4N2O2S/c9-6-8-7-5(10-6)4-2-1-3-11-4/h1-3H,(H,8,9)
CDCGUELILIFLTA-UHFFFAOYSA-N
CSID:5474424, http://www.chemspider.com/Chemical-Structure.5474424.html (accessed 04:23, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.73 (Adapted Stein & Brown method) Melting Pt (deg C): 140.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-006 (Modified Grain method) Subcooled liquid VP: 3.39E-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): 3870 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4532.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.332E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -7.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6675 Biowin2 (Non-Linear Model) : 0.6504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8275 (weeks ) Biowin4 (Primary Survey Model) : 3.6051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2365 Biowin6 (MITI Non-Linear Model): 0.1225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5498 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): 0.00452 Pa (3.39E-005 mm Hg) Log Koa (Koawin est ): 8.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000664 Octanol/air (Koa) model: 0.000103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0234 Mackay model : 0.0504 Octanol/air (Koa) model: 0.00814 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.6958 E-12 cm3/molecule-sec Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.417 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0369 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 281 Log Koc: 2.449 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 = 0.391 (BCF = 2.459) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.93E+005 hours (2.054E+004 days) Half-Life from Model Lake : 5.379E+006 hours (2.241E+005 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.0326 10.8 1000 Water 30.4 360 1000 Soil 69.5 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 632 hr
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