Try beta.chemspider
[(5-Ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CCc1nnc(o1)SCC(=O)O
InChI=1S/C6H8N2O3S/c1-2-4-7-8-6(11-4)12-3-5(9)10/h2-3H2,1H3,(H,9,10)
GJCMPTMRMSGIAX-UHFFFAOYSA-N
CSID:921118, http://www.chemspider.com/Chemical-Structure.921118.html (accessed 22:37, Jun 15, 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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.08 (Adapted Stein & Brown method) Melting Pt (deg C): 132.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-006 (Modified Grain method) Subcooled liquid VP: 0.000106 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): 7.163e+004 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6797e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.046E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -10.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7853 Biowin2 (Non-Linear Model) : 0.8258 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0730 (weeks ) Biowin4 (Primary Survey Model) : 3.8932 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3275 Biowin6 (MITI Non-Linear Model): 0.1902 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8475 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 10.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 0.0126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 0.502 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0852 E-12 cm3/molecule-sec Half-Life = 0.965 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.28 (estimated) Volatilization from Water: Henry LC: 9.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.836E+008 hours (3.682E+007 days) Half-Life from Model Lake : 9.639E+009 hours (4.016E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.14e-005 23.2 1000 Water 38 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 586 hr
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