Try beta.chemspider
8-[(Diethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4H-chromen-4-one
CCc1cc2c(=O)c(c(oc2c(c1O)CN(CC)CC)C)c3nc4ccccc4n3C
InChI=1S/C25H29N3O3/c1-6-16-13-17-23(30)21(25-26-19-11-9-10-12-20(19)27(25)5)15(4)31-24(17)18(22(16)29)14-28(7-2)8-3/h9-13,29H,6-8,14H2,1-5H3
OOOGEFSNZZKCGR-UHFFFAOYSA-N
CSID:1079427, http://www.chemspider.com/Chemical-Structure.1079427.html (accessed 19:06, Apr 26, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.15 (Adapted Stein & Brown method) Melting Pt (deg C): 267.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-015 (Modified Grain method) Subcooled liquid VP: 1.89E-012 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): 3.67 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2848 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 : 1.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.212E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -15.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6518 Biowin2 (Non-Linear Model) : 0.1312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9182 (months ) Biowin4 (Primary Survey Model) : 2.9805 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2130 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3241 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): 2.52E-010 Pa (1.89E-012 mm Hg) Log Koa (Koawin est ): 20.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+004 Octanol/air (Koa) model: 6.85E+007 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 = 169.2740 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 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 : 2.089E+005 Log Koc: 5.320 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 = 2.416 (BCF = 260.8) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 1.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.911E+013 hours (4.13E+012 days) Half-Life from Model Lake : 1.081E+015 hours (4.505E+013 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 3.89e-005 0.318 1000 Water 5.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 23.1 1.3e+004 0 Persistence Time: 3.67e+003 hr
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