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7-[2-(1,3-Benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCN(CC3)C)CCSc4nc5ccccc5o4
InChI=1S/C20H23N7O3S/c1-24-7-9-26(10-8-24)18-22-16-15(17(28)23-19(29)25(16)2)27(18)11-12-31-20-21-13-5-3-4-6-14(13)30-20/h3-6H,7-12H2,1-2H3,(H,23,28,29)
FGQFNYALUTVJFN-UHFFFAOYSA-N
CSID:3554123, http://www.chemspider.com/Chemical-Structure.3554123.html (accessed 10:37, May 10, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 762.34 (Adapted Stein & Brown method) Melting Pt (deg C): 335.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-018 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 8.336 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 178.09 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 : 2.71E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.317E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -20.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1268 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7139 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6347 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5596 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2826 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): 4.64E-013 Pa (3.48E-015 mm Hg) Log Koa (Koawin est ): 23.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E+006 Octanol/air (Koa) model: 1.11E+011 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 = 215.6914 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 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 : 9862 Log Koc: 3.994 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 = 1.379 (BCF = 23.93) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 2.71E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.54E+019 hours (1.891E+018 days) Half-Life from Model Lake : 4.952E+020 hours (2.063E+019 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 4.96e-008 1.19 1000 Water 9.5 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 0.131 3.89e+004 0 Persistence Time: 5.47e+003 hr
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