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2-(4-Chlorophenyl)-7-(2-methyl-2-propanyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
CC(C)(C)C1CCc2c(sc3n2cc(n3)c4ccc(cc4)Cl)C1
InChI=1S/C19H21ClN2S/c1-19(2,3)13-6-9-16-17(10-13)23-18-21-15(11-22(16)18)12-4-7-14(20)8-5-12/h4-5,7-8,11,13H,6,9-10H2,1-3H3
ODWAIEVAKSJMDH-UHFFFAOYSA-N
CSID:12987552, http://www.chemspider.com/Chemical-Structure.12987552.html (accessed 20:43, May 21, 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) = 7.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.13 (Adapted Stein & Brown method) Melting Pt (deg C): 209.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-010 (Modified Grain method) Subcooled liquid VP: 3.86E-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): 0.001653 log Kow used: 7.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.156E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.73 (KowWin est) Log Kaw used: -7.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3263 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8686 (months ) Biowin4 (Primary Survey Model) : 2.8943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2771 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9404 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): 5.15E-006 Pa (3.86E-008 mm Hg) Log Koa (Koawin est ): 14.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.583 Octanol/air (Koa) model: 157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.8337 E-12 cm3/molecule-sec Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.897E+005 Log Koc: 5.462 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 = 3.805 (BCF = 6382) log Kow used: 7.73 (estimated) Volatilization from Water: Henry LC: 2.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.304E+005 hours (2.21E+004 days) Half-Life from Model Lake : 5.786E+006 hours (2.411E+005 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0414 9.22 1000 Water 1.3 1.44e+003 1000 Soil 36.1 2.88e+003 1000 Sediment 62.5 1.3e+004 0 Persistence Time: 5.34e+003 hr
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