Try beta.chemspider
8-Allyl-3-(2-chlorobenzyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cn2c3c(nc2n1CC=C)n(c(=O)n(c3=O)Cc4ccccc4Cl)C
InChI=1S/C19H18ClN5O2/c1-4-9-23-12(2)10-24-15-16(21-18(23)24)22(3)19(27)25(17(15)26)11-13-7-5-6-8-14(13)20/h4-8,10H,1,9,11H2,2-3H3
PNOALZUWRBBTEG-UHFFFAOYSA-N
CSID:11082206, http://www.chemspider.com/Chemical-Structure.11082206.html (accessed 00:28, Jul 23, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.19 (Adapted Stein & Brown method) Melting Pt (deg C): 269.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-014 (Modified Grain method) Subcooled liquid VP: 1.94E-011 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): 0.5725 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.94E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.484E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -12.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4375 Biowin2 (Non-Linear Model) : 0.0205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0717 (months ) Biowin4 (Primary Survey Model) : 3.0615 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3254 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6966 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): 2.59E-009 Pa (1.94E-011 mm Hg) Log Koa (Koawin est ): 16.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+003 Octanol/air (Koa) model: 1.87E+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 = 36.4520 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.521 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 : 1586 Log Koc: 3.200 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 = 2.757 (BCF = 571.6) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 9.94E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.152E+011 hours (4.802E+009 days) Half-Life from Model Lake : 1.257E+012 hours (5.239E+010 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.00365 5.39 1000 Water 7.81 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.54 1.3e+004 0 Persistence Time: 3.03e+003 hr
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