Try beta.chemspider
6-Ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-(1-piperidinylmethyl)-4H-chromen-4-one
CCc1cc2c(=O)c(c(oc2c(c1O)CN3CCCCC3)C)c4nc5ccccc5n4C
InChI=1S/C26H29N3O3/c1-4-17-14-18-24(31)22(26-27-20-10-6-7-11-21(20)28(26)3)16(2)32-25(18)19(23(17)30)15-29-12-8-5-9-13-29/h6-7,10-11,14,30H,4-5,8-9,12-13,15H2,1-3H3
LSWPGBQTBQUIMB-UHFFFAOYSA-N
CSID:1074376, http://www.chemspider.com/Chemical-Structure.1074376.html (accessed 03:07, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.57 (Adapted Stein & Brown method) Melting Pt (deg C): 277.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-016 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 1.466 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7133 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 : 7.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.719E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -15.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.059 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) : -0.2498 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8170 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): 5.77E-011 Pa (4.33E-013 mm Hg) Log Koa (Koawin est ): 21.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.2E+004 Octanol/air (Koa) model: 2.81E+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 = 177.1742 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.724 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 : 4.28E+005 Log Koc: 5.631 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 = 2.708 (BCF = 510.4) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 7.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.72E+014 hours (7.168E+012 days) Half-Life from Model Lake : 1.877E+015 hours (7.82E+013 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 8.87e-005 0.315 1000 Water 3.99 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 35.5 1.3e+004 0 Persistence Time: 4.3e+003 hr
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