Try beta.chemspider
8-[(Dimethylamino)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(C)C)C)c3nc4ccccc4n3C
InChI=1S/C23H25N3O3/c1-6-14-11-15-21(28)19(23-24-17-9-7-8-10-18(17)26(23)5)13(2)29-22(15)16(20(14)27)12-25(3)4/h7-11,27H,6,12H2,1-5H3
LYWBOWIANIJKKW-UHFFFAOYSA-N
CSID:961055, http://www.chemspider.com/Chemical-Structure.961055.html (accessed 01:14, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.94 (Adapted Stein & Brown method) Melting Pt (deg C): 256.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-014 (Modified Grain method) Subcooled liquid VP: 8.6E-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): 37.81 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.283 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 : 6.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.488E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -15.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6651 Biowin2 (Non-Linear Model) : 0.1836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9802 (months ) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2284 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3761 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-009 Pa (8.6E-012 mm Hg) Log Koa (Koawin est ): 19.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E+003 Octanol/air (Koa) model: 1.27E+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 = 154.0966 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 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 : 5.596E+004 Log Koc: 4.748 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 = 1.660 (BCF = 45.71) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 6.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.691E+014 hours (7.046E+012 days) Half-Life from Model Lake : 1.845E+015 hours (7.687E+013 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 5.69e-006 0.324 1000 Water 8.28 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.66 1.3e+004 0 Persistence Time: 2.96e+003 hr
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