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3-{2-[(4-Chlorophenyl)sulfanyl]ethyl}-5-(2-thienyl)-1,3,4-oxadiazol-2(3H)-one
Clc3ccc(SCCN1\N=C(/OC1=O)c2sccc2)cc3
InChI=1S/C14H11ClN2O2S2/c15-10-3-5-11(6-4-10)20-9-7-17-14(18)19-13(16-17)12-2-1-8-21-12/h1-6,8H,7,9H2
UMWFNCDXPAVOIL-UHFFFAOYSA-N
CSID:6409760, http://www.chemspider.com/Chemical-Structure.6409760.html (accessed 10:23, Jul 7, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.24 (Adapted Stein & Brown method) Melting Pt (deg C): 205.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.48E-010 (Modified Grain method) Subcooled liquid VP: 6.86E-008 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): 0.6695 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.647E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -9.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4038 Biowin2 (Non-Linear Model) : 0.0215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2438 (months ) Biowin4 (Primary Survey Model) : 3.1936 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1333 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1822 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): 9.15E-006 Pa (6.86E-008 mm Hg) Log Koa (Koawin est ): 14.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 44.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.9431 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.103E+004 Log Koc: 4.909 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 = 2.937 (BCF = 864.5) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 7.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.518E+008 hours (6.325E+006 days) Half-Life from Model Lake : 1.656E+009 hours (6.9E+007 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.000552 5.71 1000 Water 7.13 1.44e+003 1000 Soil 81.2 2.88e+003 1000 Sediment 11.7 1.3e+004 0 Persistence Time: 3.22e+003 hr
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