Try beta.chemspider
Methyl [9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate
CCCCc1ccc(cc1)N2CC(Cn3c2nc4c3c(=O)n(c(=O)n4C)CC(=O)OC)C
InChI=1S/C23H29N5O4/c1-5-6-7-16-8-10-17(11-9-16)26-12-15(2)13-27-19-20(24-22(26)27)25(3)23(31)28(21(19)30)14-18(29)32-4/h8-11,15H,5-7,12-14H2,1-4H3
DLSQGLBTRLQGMV-UHFFFAOYSA-N
CSID:11094370, http://www.chemspider.com/Chemical-Structure.11094370.html (accessed 07:31, May 9, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.20 (Adapted Stein & Brown method) Melting Pt (deg C): 288.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-015 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.1092 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24871 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 : 1.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.075E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -12.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6703 Biowin2 (Non-Linear Model) : 0.7398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3368 (weeks-months) Biowin4 (Primary Survey Model) : 3.3551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1576 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3290 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): 2.27E-010 Pa (1.7E-012 mm Hg) Log Koa (Koawin est ): 17.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+004 Octanol/air (Koa) model: 3.67E+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 = 221.7754 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.579 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 : 1735 Log Koc: 3.239 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.088 (BCF = 1224) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.025E+010 hours (3.761E+009 days) Half-Life from Model Lake : 9.846E+011 hours (4.102E+010 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.0267 1.16 1000 Water 11.1 900 1000 Soil 67.5 1.8e+003 1000 Sediment 21.4 8.1e+003 0 Persistence Time: 1.56e+003 hr
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