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9-Cyclohexyl-3-(2-methoxyethyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cn1c2c(c(=O)n(c1=O)CCOC)n3c(n2)N(CCC3)C4CCCCC4
InChI=1S/C18H27N5O3/c1-20-15-14(16(24)23(18(20)25)11-12-26-2)22-10-6-9-21(17(22)19-15)13-7-4-3-5-8-13/h13H,3-12H2,1-2H3
HCBPZQQPSJYUEK-UHFFFAOYSA-N
CSID:3019753, http://www.chemspider.com/Chemical-Structure.3019753.html (accessed 23:49, May 14, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.06 (Adapted Stein & Brown method) Melting Pt (deg C): 251.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-013 (Modified Grain method) Subcooled liquid VP: 1.92E-010 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): 8.556 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.619E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -12.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0229 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1369 (months ) Biowin4 (Primary Survey Model) : 3.0285 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1766 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5238 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): 2.56E-008 Pa (1.92E-010 mm Hg) Log Koa (Koawin est ): 15.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 1.19E+003 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 = 106.4048 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 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 : 10.38 Log Koc: 1.016 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 = 1.816 (BCF = 65.46) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 9.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.183E+011 hours (4.929E+009 days) Half-Life from Model Lake : 1.29E+012 hours (5.377E+010 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.000363 2.41 1000 Water 9.75 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.471 1.3e+004 0 Persistence Time: 2.76e+003 hr
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