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6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(3-methyl-1-piperidinyl)methyl]-4H-chromen-4-one
CCc1cc2c(=O)c(coc2c(c1O)CN3CCCC(C3)C)c4nc5ccccc5n4C
InChI=1S/C26H29N3O3/c1-4-17-12-18-24(31)20(26-27-21-9-5-6-10-22(21)28(26)3)15-32-25(18)19(23(17)30)14-29-11-7-8-16(2)13-29/h5-6,9-10,12,15-16,30H,4,7-8,11,13-14H2,1-3H3
IHHOBUNKQLLIIG-UHFFFAOYSA-N
CSID:3514636, http://www.chemspider.com/Chemical-Structure.3514636.html (accessed 02:54, Jul 8, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.20 (Adapted Stein & Brown method) Melting Pt (deg C): 276.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-016 (Modified Grain method) Subcooled liquid VP: 5.06E-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): 1.892 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7212 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 : 5.99E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.542E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -15.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6461 Biowin2 (Non-Linear Model) : 0.1129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8917 (months ) Biowin4 (Primary Survey Model) : 2.9632 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2509 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7310 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): 6.75E-011 Pa (5.06E-013 mm Hg) Log Koa (Koawin est ): 21.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.45E+004 Octanol/air (Koa) model: 2.46E+008 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 = 170.6425 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.752 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs 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 : 4.193E+005 Log Koc: 5.622 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 = 2.608 (BCF = 405.6) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 5.99E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.03E+014 hours (8.46E+012 days) Half-Life from Model Lake : 2.215E+015 hours (9.229E+013 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 6.85e-005 0.955 1000 Water 4.52 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 31.2 1.3e+004 0 Persistence Time: 4.08e+003 hr
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