Try beta.chemspider
6-(4-Chlorophenyl)-2-isobutylimidazo[2,1-b][1,3,4]thiadiazole
Clc3ccc(c1nc2sc(nn2c1)CC(C)C)cc3
InChI=1S/C14H14ClN3S/c1-9(2)7-13-17-18-8-12(16-14(18)19-13)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3
FIUXUFOXJDGZCI-UHFFFAOYSA-N
CSID:5857702, http://www.chemspider.com/Chemical-Structure.5857702.html (accessed 13:24, Jun 10, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.07 (Adapted Stein & Brown method) Melting Pt (deg C): 203.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method) Subcooled liquid VP: 8.24E-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): 0.5854 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.828 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.952E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -7.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4809 Biowin2 (Non-Linear Model) : 0.0709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2729 (weeks-months) Biowin4 (Primary Survey Model) : 3.1929 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2142 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4901 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): 1.1E-005 Pa (8.24E-008 mm Hg) Log Koa (Koawin est ): 12.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.273 Octanol/air (Koa) model: 1.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7913 E-12 cm3/molecule-sec Half-Life = 0.677 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.128 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3464 Log Koc: 3.540 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 = 3.240 (BCF = 1736) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 7.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.363E+006 hours (5.677E+004 days) Half-Life from Model Lake : 1.486E+007 hours (6.194E+005 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.0514 16.3 1000 Water 7.91 900 1000 Soil 68.6 1.8e+003 1000 Sediment 23.4 8.1e+003 0 Persistence Time: 2.19e+003 hr
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