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8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1c(n2c3c(nc2n1CCc4ccc(c(c4)OC)OC)n(c(=O)n(c3=O)CC(=C)C)C)C
InChI=1S/C24H29N5O4/c1-14(2)13-28-22(30)20-21(26(5)24(28)31)25-23-27(15(3)16(4)29(20)23)11-10-17-8-9-18(32-6)19(12-17)33-7/h8-9,12H,1,10-11,13H2,2-7H3
PZQDQCBNYQWMDW-UHFFFAOYSA-N
CSID:4044272, http://www.chemspider.com/Chemical-Structure.4044272.html (accessed 00:56, Jul 6, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.44 (Adapted Stein & Brown method) Melting Pt (deg C): 297.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-016 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 0.06841 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.873E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -14.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9609 Biowin2 (Non-Linear Model) : 0.9448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8628 (months ) Biowin4 (Primary Survey Model) : 3.1464 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0730 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3729 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): 6.56E-011 Pa (4.92E-013 mm Hg) Log Koa (Koawin est ): 19.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57E+004 Octanol/air (Koa) model: 6.68E+006 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 = 110.9935 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 2388 Log Koc: 3.378 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 = 3.208 (BCF = 1616) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 1.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.151E+013 hours (4.794E+011 days) Half-Life from Model Lake : 1.255E+014 hours (5.23E+012 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.00158 2.1 1000 Water 5.93 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 21.5 1.3e+004 0 Persistence Time: 3.53e+003 hr
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