7-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)N3CCCCC3)CC(=O)c4ccc(cc4)OC
InChI=1S/C21H25N5O4/c1-23-18-17(19(28)24(2)21(23)29)26(20(22-18)25-11-5-4-6-12-25)13-16(27)14-7-9-15(30-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3
SQSYEEJQSVKUJX-UHFFFAOYSA-N
CSID:1238580, http://www.chemspider.com/Chemical-Structure.1238580.html (accessed 11:11, Mar 28, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.03 (Adapted Stein & Brown method) Melting Pt (deg C): 284.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-015 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 5.037 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.321E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -15.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4851 Biowin2 (Non-Linear Model) : 0.0369 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9545 (months ) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1017 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6472 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): 3.97E-010 Pa (2.98E-012 mm Hg) Log Koa (Koawin est ): 18.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E+003 Octanol/air (Koa) model: 1.97E+006 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 = 84.8554 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.513 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 : 109.1 Log Koc: 2.038 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 = 0.906 (BCF = 8.052) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 4.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.571E+014 hours (1.071E+013 days) Half-Life from Model Lake : 2.804E+015 hours (1.168E+014 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 1.41e-005 3.02 1000 Water 9.99 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.386 1.3e+004 0 Persistence Time: 2.75e+003 hr
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