Try beta.chemspider
2-[9-(2,4-Dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetamide
CC1Cn2c3c(nc2N(C1)c4ccc(cc4OC)OC)n(c(=O)n(c3=O)CC(=O)N)C
InChI=1S/C20H24N6O5/c1-11-8-24(13-6-5-12(30-3)7-14(13)31-4)19-22-17-16(25(19)9-11)18(28)26(10-15(21)27)20(29)23(17)2/h5-7,11H,8-10H2,1-4H3,(H2,21,27)
GDSSPZLIZJVIQK-UHFFFAOYSA-N
CSID:11166897, http://www.chemspider.com/Chemical-Structure.11166897.html (accessed 17:38, Jun 13, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.17 (Adapted Stein & Brown method) Melting Pt (deg C): 317.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-017 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 101.5 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 216.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.886E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -19.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8123 Biowin2 (Non-Linear Model) : 0.8687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8271 (months ) Biowin4 (Primary Survey Model) : 3.3013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0026 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2298 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): 4.69E-012 Pa (3.52E-014 mm Hg) Log Koa (Koawin est ): 20.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39E+005 Octanol/air (Koa) model: 1.73E+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 = 223.0240 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 137.3 Log Koc: 2.138 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 = 0.474 (BCF = 2.981) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 1.18E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.027E+018 hours (4.279E+016 days) Half-Life from Model Lake : 1.12E+019 hours (4.668E+017 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 6.85e-007 1.15 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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