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9-(4-Ethylphenyl)-1,7-dimethyl-3-(2-methyl-2-propen-1-yl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CCc1ccc(cc1)N2CC(Cn3c2nc4c3c(=O)n(c(=O)n4C)CC(=C)C)C
InChI=1S/C22H27N5O2/c1-6-16-7-9-17(10-8-16)25-12-15(4)13-26-18-19(23-21(25)26)24(5)22(29)27(20(18)28)11-14(2)3/h7-10,15H,2,6,11-13H2,1,3-5H3
GNWKWCXVSSIYQI-UHFFFAOYSA-N
CSID:3525202, http://www.chemspider.com/Chemical-Structure.3525202.html (accessed 14:19, Jun 16, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.39 (Adapted Stein & Brown method) Melting Pt (deg C): 268.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-014 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 0.03821 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.125E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -10.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4096 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0000 (months ) Biowin4 (Primary Survey Model) : 2.9235 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4508 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3822 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): 2.88E-009 Pa (2.16E-011 mm Hg) Log Koa (Koawin est ): 16.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+003 Octanol/air (Koa) model: 1.1E+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 = 272.9594 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.213 Min 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 : 5377 Log Koc: 3.731 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 = 3.758 (BCF = 5726) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 3.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.467E+009 hours (1.445E+008 days) Half-Life from Model Lake : 3.782E+010 hours (1.576E+009 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.0103 0.903 1000 Water 3.7 1.44e+003 1000 Soil 43.2 2.88e+003 1000 Sediment 53.1 1.3e+004 0 Persistence Time: 3.6e+003 hr
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