Try beta.chemspider
9-(4-Ethoxyphenyl)-1-methyl-3-(3-methylbenzyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CCOc1ccc(cc1)N2CCCn3c2nc4c3c(=O)n(c(=O)n4C)Cc5cccc(c5)C
InChI=1S/C25H27N5O3/c1-4-33-20-11-9-19(10-12-20)28-13-6-14-29-21-22(26-24(28)29)27(3)25(32)30(23(21)31)16-18-8-5-7-17(2)15-18/h5,7-12,15H,4,6,13-14,16H2,1-3H3
YDQYDUGAJSPVPU-UHFFFAOYSA-N
CSID:3106831, http://www.chemspider.com/Chemical-Structure.3106831.html (accessed 07:59, May 9, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.18 (Adapted Stein & Brown method) Melting Pt (deg C): 300.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-016 (Modified Grain method) Subcooled liquid VP: 3.25E-013 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): 0.01888 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.352E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -13.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5168 Biowin2 (Non-Linear Model) : 0.0621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8268 (months ) Biowin4 (Primary Survey Model) : 2.9255 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3420 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6965 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): 4.33E-011 Pa (3.25E-013 mm Hg) Log Koa (Koawin est ): 19.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E+004 Octanol/air (Koa) model: 6.04E+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 = 200.3618 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 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 : 1.725E+004 Log Koc: 4.237 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 = 3.741 (BCF = 5507) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 5.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.109E+012 hours (8.787E+010 days) Half-Life from Model Lake : 2.301E+013 hours (9.586E+011 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.00639 1.28 1000 Water 3.37 1.44e+003 1000 Soil 49.8 2.88e+003 1000 Sediment 46.8 1.3e+004 0 Persistence Time: 4.18e+003 hr
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