Try beta.chemspider
{[4-Methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Cn1c(nnc1SCC(=O)O)c2cccs2
InChI=1S/C9H9N3O2S2/c1-12-8(6-3-2-4-15-6)10-11-9(12)16-5-7(13)14/h2-4H,5H2,1H3,(H,13,14)
PMGRDLPMNWUUHO-UHFFFAOYSA-N
CSID:751936, http://www.chemspider.com/Chemical-Structure.751936.html (accessed 04:13, Apr 27, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.93 (Adapted Stein & Brown method) Melting Pt (deg C): 180.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-008 (Modified Grain method) Subcooled liquid VP: 1.46E-006 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): 1701 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.952E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -10.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6987 Biowin2 (Non-Linear Model) : 0.5066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9996 (weeks ) Biowin4 (Primary Survey Model) : 3.8650 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2082 Biowin6 (MITI Non-Linear Model): 0.0521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6830 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): 0.000195 Pa (1.46E-006 mm Hg) Log Koa (Koawin est ): 12.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0154 Octanol/air (Koa) model: 1.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.358 Mackay model : 0.552 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.7758 E-12 cm3/molecule-sec Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 905.1 Log Koc: 2.957 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: 1.77 (estimated) Volatilization from Water: Henry LC: 2.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.171E+009 hours (1.321E+008 days) Half-Life from Model Lake : 3.46E+010 hours (1.441E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 1.03e-005 11.3 1000 Water 25.6 360 1000 Soil 74.4 720 1000 Sediment 0.0726 3.24e+003 0 Persistence Time: 683 hr
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