Try beta.chemspider
7-Hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cn1c2c(c(=O)n(c1=O)CCCc3ccccc3)n4c(n2)N(CC(C4)O)c5cccc(c5)OC
InChI=1S/C25H27N5O4/c1-27-22-21(23(32)28(25(27)33)13-7-10-17-8-4-3-5-9-17)30-16-19(31)15-29(24(30)26-22)18-11-6-12-20(14-18)34-2/h3-6,8-9,11-12,14,19,31H,7,10,13,15-16H2,1-2H3
GZSKHUTUODKPJH-UHFFFAOYSA-N
CSID:578406, http://www.chemspider.com/Chemical-Structure.578406.html (accessed 10:36, May 21, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.52 (Adapted Stein & Brown method) Melting Pt (deg C): 317.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-021 (Modified Grain method) Subcooled liquid VP: 1.4E-017 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): 0.3441 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.241E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -17.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7960 Biowin2 (Non-Linear Model) : 0.4936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9735 (months ) Biowin4 (Primary Survey Model) : 3.0368 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2195 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9982 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): 1.87E-015 Pa (1.4E-017 mm Hg) Log Koa (Koawin est ): 22.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+009 Octanol/air (Koa) model: 3.44E+009 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 = 231.9047 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 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 : 962.5 Log Koc: 2.983 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 = 2.513 (BCF = 325.9) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 2.58E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.875E+016 hours (2.031E+015 days) Half-Life from Model Lake : 5.318E+017 hours (2.216E+016 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0115 1.11 1000 Water 10 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 4.55 1.3e+004 0 Persistence Time: 2.32e+003 hr
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