Methyl 2-[9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]propanoate
CCCCc1ccc(cc1)N2CC(Cn3c2nc4c3c(=O)n(c(=O)n4C)C(C)C(=O)OC)C
InChI=1S/C24H31N5O4/c1-6-7-8-17-9-11-18(12-10-17)27-13-15(2)14-28-19-20(25-23(27)28)26(4)24(32)29(21(19)30)16(3)22(31)33-5/h9-12,15-16H,6-8,13-14H2,1-5H3
RACGJJDZQKRWLA-UHFFFAOYSA-N
CSID:11093308, http://www.chemspider.com/Chemical-Structure.11093308.html (accessed 16:12, Nov 28, 2023)
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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.81 (Adapted Stein & Brown method) Melting Pt (deg C): 290.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-015 (Modified Grain method) Subcooled liquid VP: 1.28E-012 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): 0.0392 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.192E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -12.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6636 Biowin2 (Non-Linear Model) : 0.6997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3058 (weeks-months) Biowin4 (Primary Survey Model) : 3.3349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2990 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6005 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): 1.71E-010 Pa (1.28E-012 mm Hg) Log Koa (Koawin est ): 17.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+004 Octanol/air (Koa) model: 7.26E+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 = 223.2213 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 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 : 2929 Log Koc: 3.467 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.409 (BCF = 2566) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 1.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.889E+010 hours (2.87E+009 days) Half-Life from Model Lake : 7.515E+011 hours (3.131E+010 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.0246 1.15 1000 Water 8.13 900 1000 Soil 53.9 1.8e+003 1000 Sediment 37.9 8.1e+003 0 Persistence Time: 1.84e+003 hr
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