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N-(4-Isopropylphenyl)-6-methyl-2-(2-thienyl)imidazo[1,2-a]pyridin-3-amine
Cc1ccc2nc(c(n2c1)Nc3ccc(cc3)C(C)C)c4cccs4
InChI=1S/C21H21N3S/c1-14(2)16-7-9-17(10-8-16)22-21-20(18-5-4-12-25-18)23-19-11-6-15(3)13-24(19)21/h4-14,22H,1-3H3
BTUZZQAWGAPRQV-UHFFFAOYSA-N
CSID:3656551, http://www.chemspider.com/Chemical-Structure.3656551.html (accessed 14:11, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.43 (Adapted Stein & Brown method) Melting Pt (deg C): 229.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 3.25E-009 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): 0.02211 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.260E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -10.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4577 Biowin2 (Non-Linear Model) : 0.0643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1466 (months ) Biowin4 (Primary Survey Model) : 3.1010 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3646 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0083 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): 4.33E-007 Pa (3.25E-009 mm Hg) Log Koa (Koawin est ): 17.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92 Octanol/air (Koa) model: 3.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 395.3264 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.480 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.102E+005 Log Koc: 5.323 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 = 4.225 (BCF = 1.68e+004) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 3.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.763E+009 hours (1.151E+008 days) Half-Life from Model Lake : 3.014E+010 hours (1.256E+009 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.000368 0.649 1000 Water 1.72 1.44e+003 1000 Soil 45.1 2.88e+003 1000 Sediment 53.2 1.3e+004 0 Persistence Time: 5.65e+003 hr
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