Try beta.chemspider
9-{[4-Acetyl-5-(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1,3,4-oxadiazol-2-yl]methyl}-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
CCOc1ccc(cc1OC)C2N(N=C(O2)Cn3cnc4c3n(c(=O)n(c4=O)C)C)C(=O)C
InChI=1S/C21H24N6O6/c1-6-32-14-8-7-13(9-15(14)31-5)20-27(12(2)28)23-16(33-20)10-26-11-22-17-18(26)24(3)21(30)25(4)19(17)29/h7-9,11,20H,6,10H2,1-5H3
UXRVCCCJMDWHEF-UHFFFAOYSA-N
CSID:20426986, http://www.chemspider.com/Chemical-Structure.20426986.html (accessed 01:44, Jun 11, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.39 (Adapted Stein & Brown method) Melting Pt (deg C): 312.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-017 (Modified Grain method) Subcooled liquid VP: 7.3E-014 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): 271.9 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.609E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -19.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7941 Biowin2 (Non-Linear Model) : 0.7357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0742 (months ) Biowin4 (Primary Survey Model) : 3.3434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1314 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4976 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): 9.73E-012 Pa (7.3E-014 mm Hg) Log Koa (Koawin est ): 20.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+005 Octanol/air (Koa) model: 3.23E+007 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 = 119.8395 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.071 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 : 25.41 Log Koc: 1.405 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 = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 1.23E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.017E+018 hours (4.237E+016 days) Half-Life from Model Lake : 1.109E+019 hours (4.623E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.01e-007 2.14 1000 Water 45.1 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
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