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3-Ethyl-8-(4-fluorophenyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CCn1c(=O)c2c(nc3n2c(c(n3c4ccc(cc4)F)C)C)n(c1=O)C
InChI=1S/C18H18FN5O2/c1-5-22-16(25)14-15(21(4)18(22)26)20-17-23(10(2)11(3)24(14)17)13-8-6-12(19)7-9-13/h6-9H,5H2,1-4H3
GGAYJEZEECYTFP-UHFFFAOYSA-N
CSID:11169119, http://www.chemspider.com/Chemical-Structure.11169119.html (accessed 02:39, Jul 8, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.12 (Adapted Stein & Brown method) Melting Pt (deg C): 257.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-013 (Modified Grain method) Subcooled liquid VP: 8.77E-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): 3.678 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77947 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.169E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -14.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1218 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8594 (months ) Biowin4 (Primary Survey Model) : 3.2129 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1587 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4223 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): 1.17E-008 Pa (8.77E-011 mm Hg) Log Koa (Koawin est ): 18.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 9.14E+005 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 = 11.1917 E-12 cm3/molecule-sec Half-Life = 0.956 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.468 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 : 787.1 Log Koc: 2.896 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 = 2.185 (BCF = 153.2) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 3.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.987E+013 hours (1.245E+012 days) Half-Life from Model Lake : 3.258E+014 hours (1.358E+013 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 3.13e-006 22.9 1000 Water 8.81 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.42 1.3e+004 0 Persistence Time: 2.88e+003 hr
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