Try beta.chemspider
9-(4-Methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CC1Cn2c3c(nc2N(C1)c4ccc(cc4)OC)n(c(=O)n(c3=O)CCc5ccccc5)C
InChI=1S/C25H27N5O3/c1-17-15-29(19-9-11-20(33-3)12-10-19)24-26-22-21(30(24)16-17)23(31)28(25(32)27(22)2)14-13-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3
ILXXNBNMMSTRRC-UHFFFAOYSA-N
CSID:577197, http://www.chemspider.com/Chemical-Structure.577197.html (accessed 15:34, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.82 (Adapted Stein & Brown method) Melting Pt (deg C): 299.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-016 (Modified Grain method) Subcooled liquid VP: 4E-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): 0.02437 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.347E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -13.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6449 Biowin2 (Non-Linear Model) : 0.2857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8489 (months ) Biowin4 (Primary Survey Model) : 2.9304 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3821 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2365 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): 5.33E-011 Pa (4E-013 mm Hg) Log Koa (Koawin est ): 19.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63E+004 Octanol/air (Koa) model: 3.72E+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 = 190.7974 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 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 = 3.641 (BCF = 4376) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 7.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.755E+012 hours (7.314E+010 days) Half-Life from Model Lake : 1.915E+013 hours (7.979E+011 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.00674 1.35 1000 Water 3.87 1.44e+003 1000 Soil 53.1 2.88e+003 1000 Sediment 43 1.3e+004 0 Persistence Time: 3.97e+003 hr
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