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3-(1H-Benzimidazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4H-chromen-4-one
CCc1cc2c(=O)c(c(oc2c(c1O)CN3CC4(CC3CC(C4)(C)C)C)C)c5[nH]c6ccccc6n5
InChI=1S/C30H35N3O3/c1-6-18-11-20-26(35)24(28-31-22-9-7-8-10-23(22)32-28)17(2)36-27(20)21(25(18)34)14-33-16-30(5)13-19(33)12-29(3,4)15-30/h7-11,19,34H,6,12-16H2,1-5H3,(H,31,32)
DUAZFJANGIMCGU-UHFFFAOYSA-N
CSID:4169141, http://www.chemspider.com/Chemical-Structure.4169141.html (accessed 00:38, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.32 (Adapted Stein & Brown method) Melting Pt (deg C): 309.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-018 (Modified Grain method) Subcooled liquid VP: 4.79E-015 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): 0.06833 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030893 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 : 6.03E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.899E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -16.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2524 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3479 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5783 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2819 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4851 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): 6.39E-013 Pa (4.79E-015 mm Hg) Log Koa (Koawin est ): 23.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E+006 Octanol/air (Koa) model: 4.66E+010 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 = 119.9703 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.070 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 : 5.953E+005 Log Koc: 5.775 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 = 3.600 (BCF = 3977) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 6.03E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.14E+015 hours (8.915E+013 days) Half-Life from Model Lake : 2.334E+016 hours (9.726E+014 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.000219 0.339 1000 Water 0.768 4.32e+003 1000 Soil 52.8 8.64e+003 1000 Sediment 46.5 3.89e+004 0 Persistence Time: 1.36e+004 hr
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