Try beta.chemspider
8-{[4-(4-Methoxyphenyl)-1-piperazinyl]methyl}-3-methyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)CN3CCN(CC3)c4ccc(cc4)OC)CCc5ccccc5
InChI=1S/C26H30N6O3/c1-29-24-23(25(33)28-26(29)34)32(13-12-19-6-4-3-5-7-19)22(27-24)18-30-14-16-31(17-15-30)20-8-10-21(35-2)11-9-20/h3-11H,12-18H2,1-2H3,(H,28,33,34)
KCFWKUBHLUCBBL-UHFFFAOYSA-N
CSID:4093303, http://www.chemspider.com/Chemical-Structure.4093303.html (accessed 06:53, Jun 18, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 780.70 (Adapted Stein & Brown method) Melting Pt (deg C): 343.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-019 (Modified Grain method) Subcooled liquid VP: 1.1E-015 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): 1.465 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.100E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -17.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4258 Biowin2 (Non-Linear Model) : 0.0279 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5299 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6005 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5824 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5186 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): 1.47E-013 Pa (1.1E-015 mm Hg) Log Koa (Koawin est ): 21.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+007 Octanol/air (Koa) model: 3.41E+008 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 = 289.7232 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.581 Min 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 : 2.664E+004 Log Koc: 4.426 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 = 1.871 (BCF = 74.32) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.85E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.313E+016 hours (1.38E+015 days) Half-Life from Model Lake : 3.614E+017 hours (1.506E+016 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.000173 0.886 1000 Water 5.3 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.369 3.89e+004 0 Persistence Time: 7.21e+003 hr
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