Try beta.chemspider
1,7-Dimethyl-3-(2-methyl-2-propen-1-yl)-8-(2-phenylethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cn2c3c(nc2n1CCc4ccccc4)n(c(=O)n(c3=O)CC(=C)C)C
InChI=1S/C21H23N5O2/c1-14(2)12-26-19(27)17-18(23(4)21(26)28)22-20-24(15(3)13-25(17)20)11-10-16-8-6-5-7-9-16/h5-9,13H,1,10-12H2,2-4H3
QGWKYQJNKOSKHN-UHFFFAOYSA-N
CSID:4044890, http://www.chemspider.com/Chemical-Structure.4044890.html (accessed 22:09, May 9, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.54 (Adapted Stein & Brown method) Melting Pt (deg C): 270.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-014 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 0.2888 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.157E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -11.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8058 Biowin2 (Non-Linear Model) : 0.6494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2396 (months ) Biowin4 (Primary Survey Model) : 3.1725 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2607 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2661 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): 2.37E-009 Pa (1.78E-011 mm Hg) Log Koa (Koawin est ): 16.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+003 Octanol/air (Koa) model: 1.63E+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 = 66.2256 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.938 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 : 2736 Log Koc: 3.437 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 = 3.060 (BCF = 1149) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 2.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.072E+010 hours (1.696E+009 days) Half-Life from Model Lake : 4.442E+011 hours (1.851E+010 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.00903 3.32 1000 Water 6.99 1.44e+003 1000 Soil 76.6 2.88e+003 1000 Sediment 16.4 1.3e+004 0 Persistence Time: 3.13e+003 hr
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