Try beta.chemspider
5-(2-Quinolinyl)-1,3,4-oxadiazole-2(3H)-thione
c1ccc2c(c1)ccc(n2)c3n[nH]c(=S)o3
InChI=1S/C11H7N3OS/c16-11-14-13-10(15-11)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H,(H,14,16)
SZMKYZQJVSWESI-UHFFFAOYSA-N
CSID:1532196, http://www.chemspider.com/Chemical-Structure.1532196.html (accessed 05:02, Jul 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.39 (Adapted Stein & Brown method) Melting Pt (deg C): 195.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-009 (Modified Grain method) Subcooled liquid VP: 2.15E-007 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): 322.1 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 124.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.203E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -9.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6384 Biowin2 (Non-Linear Model) : 0.4386 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6925 (weeks-months) Biowin4 (Primary Survey Model) : 3.5170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0794 Biowin6 (MITI Non-Linear Model): 0.0332 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 2.87E-005 Pa (2.15E-007 mm Hg) Log Koa (Koawin est ): 11.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 0.121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.791 Mackay model : 0.893 Octanol/air (Koa) model: 0.906 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.5563 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.449 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 263.3 Log Koc: 2.420 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 = 1.085 (BCF = 12.15) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.524E+007 hours (3.552E+006 days) Half-Life from Model Lake : 9.299E+008 hours (3.875E+007 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.00057 2.9 1000 Water 18.1 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 1.57e+003 hr
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