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3-(2-Methoxyethyl)-1-methyl-9-(3-methylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cc1cccc(c1)N2CCCn3c2nc4c3c(=O)n(c(=O)n4C)CCOC
InChI=1S/C19H23N5O3/c1-13-6-4-7-14(12-13)22-8-5-9-23-15-16(20-18(22)23)21(2)19(26)24(17(15)25)10-11-27-3/h4,6-7,12H,5,8-11H2,1-3H3
UXCIKDAQROQEDW-UHFFFAOYSA-N
CSID:2841275, http://www.chemspider.com/Chemical-Structure.2841275.html (accessed 20:42, Apr 30, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.03 (Adapted Stein & Brown method) Melting Pt (deg C): 261.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-013 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 8.512 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.995E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -13.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0737 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0445 (months ) Biowin4 (Primary Survey Model) : 2.9485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2371 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7167 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): 7.27E-009 Pa (5.45E-011 mm Hg) Log Koa (Koawin est ): 16.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 413 Octanol/air (Koa) model: 6.76E+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 = 236.1798 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 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 : 111.5 Log Koc: 2.047 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 = 1.774 (BCF = 59.45) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.815E+011 hours (3.256E+010 days) Half-Life from Model Lake : 8.525E+012 hours (3.552E+011 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.000208 1.09 1000 Water 9.93 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.413 1.3e+004 0 Persistence Time: 2.74e+003 hr
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