Try beta.chemspider
4-{[5-(2-Hydroxy-3,4-dimethoxybenzyl)-4-(4-methoxybenzyl)-1-methyl-1H-imidazol-2-yl]amino}-1-methyl-1H-imidazole-2,5-dione
Cn1c(c(nc1NC2=NC(=O)N(C2=O)C)Cc3ccc(cc3)OC)Cc4ccc(c(c4O)OC)OC
InChI=1S/C25H27N5O6/c1-29-18(13-15-8-11-19(35-4)21(36-5)20(15)31)17(12-14-6-9-16(34-3)10-7-14)26-24(29)27-22-23(32)30(2)25(33)28-22/h6-11,31H,12-13H2,1-5H3,(H,26,27,28,33)
WVQSYFNWLYCGGT-UHFFFAOYSA-N
CSID:156891, http://www.chemspider.com/Chemical-Structure.156891.html (accessed 10:44, May 12, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.75 (Adapted Stein & Brown method) Melting Pt (deg C): 330.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-020 (Modified Grain method) Subcooled liquid VP: 2.4E-016 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): 6.557 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.339E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -20.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8997 Biowin2 (Non-Linear Model) : 0.9479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7059 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1613 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3239 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0410 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): 3.2E-014 Pa (2.4E-016 mm Hg) Log Koa (Koawin est ): 22.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E+007 Octanol/air (Koa) model: 1.14E+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 = 206.1904 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 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 : 5.194E+005 Log Koc: 5.715 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 = 1.175 (BCF = 14.97) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.45E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.97E+018 hours (3.738E+017 days) Half-Life from Model Lake : 9.786E+019 hours (4.077E+018 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 4.53e-006 1.24 1000 Water 13.3 4.32e+003 1000 Soil 86.6 8.64e+003 1000 Sediment 0.107 3.89e+004 0 Persistence Time: 4.47e+003 hr
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