6-Ethyl-7-hydroxy-2-isopropyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-one
CCc1cc2c(=O)c(c(oc2c(c1O)CN3CCCCC3C)C(C)C)c4nc5ccccc5n4C
InChI=1S/C29H35N3O3/c1-6-19-15-20-26(34)24(29-30-22-12-7-8-13-23(22)31(29)5)27(17(2)3)35-28(20)21(25(19)33)16-32-14-10-9-11-18(32)4/h7-8,12-13,15,17-18,33H,6,9-11,14,16H2,1-5H3
IUJXAJIMXMCGJP-UHFFFAOYSA-N
CSID:12280057, http://www.chemspider.com/Chemical-Structure.12280057.html (accessed 04:14, Apr 20, 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.02 (Adapted Stein & Brown method) Melting Pt (deg C): 289.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-016 (Modified Grain method) Subcooled liquid VP: 8.59E-014 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): 0.05854 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.065E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -15.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6260 Biowin2 (Non-Linear Model) : 0.0655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7987 (months ) Biowin4 (Primary Survey Model) : 2.9025 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4321 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9825 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): 1.15E-011 Pa (8.59E-014 mm Hg) Log Koa (Koawin est ): 22.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E+005 Octanol/air (Koa) model: 2.52E+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 = 190.9877 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min 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 : 2.158E+006 Log Koc: 6.334 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 = 3.729 (BCF = 5360) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 1.65E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.722E+013 hours (3.218E+012 days) Half-Life from Model Lake : 8.424E+014 hours (3.51E+013 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.000652 0.31 1000 Water 1.42 1.44e+003 1000 Soil 41 2.88e+003 1000 Sediment 57.6 1.3e+004 0 Persistence Time: 5.66e+003 hr
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