Try beta.chemspider
2-Amino-5-(4-hydroxybenzyl)-5-[methoxy(4-methoxyphenyl)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
O=C1N(C(=N/C1(Cc2ccc(O)cc2)C(OC)c3ccc(OC)cc3)\N)C
InChI=1S/C20H23N3O4/c1-23-18(25)20(22-19(23)21,12-13-4-8-15(24)9-5-13)17(27-3)14-6-10-16(26-2)11-7-14/h4-11,17,24H,12H2,1-3H3,(H2,21,22)
FAYFCBWGLAQMRS-UHFFFAOYSA-N
CSID:9286550, http://www.chemspider.com/Chemical-Structure.9286550.html (accessed 18:03, Jun 29, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.27 (Adapted Stein & Brown method) Melting Pt (deg C): 229.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-012 (Modified Grain method) Subcooled liquid VP: 3.79E-010 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): 143.3 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.243E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -19.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5529 Biowin2 (Non-Linear Model) : 0.2760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0312 (months ) Biowin4 (Primary Survey Model) : 3.4053 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0698 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1554 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): 5.05E-008 Pa (3.79E-010 mm Hg) Log Koa (Koawin est ): 21.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.4 Octanol/air (Koa) model: 8.65E+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 = 154.6326 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.830 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.484E+004 Log Koc: 4.395 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 = 1.191 (BCF = 15.54) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 2E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.627E+017 hours (2.344E+016 days) Half-Life from Model Lake : 6.138E+018 hours (2.558E+017 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 4.15e-011 1.66 1000 Water 15.2 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 2.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight