Try beta.chemspider
4-{6-Chloro-3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl}-2,6-bis(2-methyl-2-propanyl)phenol
Cc1cccc(c1Nc2c(nc3n2cc(cc3)Cl)c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C)C
InChI=1S/C29H34ClN3O/c1-17-10-9-11-18(2)24(17)32-27-25(31-23-13-12-20(30)16-33(23)27)19-14-21(28(3,4)5)26(34)22(15-19)29(6,7)8/h9-16,32,34H,1-8H3
VFSNWRBLLKTLQY-UHFFFAOYSA-N
CSID:21276181, http://www.chemspider.com/Chemical-Structure.21276181.html (accessed 05:19, Apr 27, 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) = 8.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.65 (Adapted Stein & Brown method) Melting Pt (deg C): 276.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-016 (Modified Grain method) Subcooled liquid VP: 4.91E-013 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): 0.0003155 log Kow used: 8.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.672e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.622E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.30 (KowWin est) Log Kaw used: -14.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0380 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2880 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4829 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5051 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4162 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): 6.55E-011 Pa (4.91E-013 mm Hg) Log Koa (Koawin est ): 22.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.58E+004 Octanol/air (Koa) model: 5.65E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 401.4157 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.185 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.845E+007 Log Koc: 7.266 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 = 2.578 (BCF = 378.2) log Kow used: 8.30 (estimated) Volatilization from Water: Henry LC: 2.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.026E+012 hours (2.511E+011 days) Half-Life from Model Lake : 6.574E+013 hours (2.739E+012 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00055 0.64 1000 Water 0.621 4.32e+003 1000 Soil 50.1 8.64e+003 1000 Sediment 49.3 3.89e+004 0 Persistence Time: 1.39e+004 hr
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