Try beta.chemspider
8-(2-Chloroethyl)-1,6,7-trimethyl-3-(3-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cccc(c1)Cn2c(=O)c3c(nc4n3c(c(n4CCCl)C)C)n(c2=O)C
InChI=1S/C20H22ClN5O2/c1-12-6-5-7-15(10-12)11-25-18(27)16-17(23(4)20(25)28)22-19-24(9-8-21)13(2)14(3)26(16)19/h5-7,10H,8-9,11H2,1-4H3
SKEPLMZYWSVFHZ-UHFFFAOYSA-N
CSID:11101233, http://www.chemspider.com/Chemical-Structure.11101233.html (accessed 02:35, May 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.04 (Adapted Stein & Brown method) Melting Pt (deg C): 281.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-015 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 0.2293 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Benzyl Halides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.440E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -12.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6103 Biowin2 (Non-Linear Model) : 0.0586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9200 (months ) Biowin4 (Primary Survey Model) : 2.9661 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2726 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7105 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): 5.72E-010 Pa (4.29E-012 mm Hg) Log Koa (Koawin est ): 17.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E+003 Octanol/air (Koa) model: 7.14E+004 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 = 22.8369 E-12 cm3/molecule-sec Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.620 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2623 Log Koc: 3.419 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 = 3.026 (BCF = 1062) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 5.82E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.009E+011 hours (8.371E+009 days) Half-Life from Model Lake : 2.192E+012 hours (9.132E+010 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.00928 11.2 1000 Water 6.87 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.7 1.3e+004 0 Persistence Time: 3.25e+003 hr
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