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7-Hydroxy-9-(4-methoxyphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cn1c2c(c(=O)[nH]c1=O)n3c(n2)N(CC(C3)O)c4ccc(cc4)OC
InChI=1S/C16H17N5O4/c1-19-13-12(14(23)18-16(19)24)21-8-10(22)7-20(15(21)17-13)9-3-5-11(25-2)6-4-9/h3-6,10,22H,7-8H2,1-2H3,(H,18,23,24)
WNJCDCSCLMTADJ-UHFFFAOYSA-N
CSID:2108291, http://www.chemspider.com/Chemical-Structure.2108291.html (accessed 00:19, May 8, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.78 (Adapted Stein & Brown method) Melting Pt (deg C): 292.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-019 (Modified Grain method) Subcooled liquid VP: 8.21E-016 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): 557.4 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7165.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.084E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -17.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6695 Biowin2 (Non-Linear Model) : 0.3266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2875 (weeks-months) Biowin4 (Primary Survey Model) : 3.2709 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0478 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6694 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): 1.09E-013 Pa (8.21E-016 mm Hg) Log Koa (Koawin est ): 18.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E+007 Octanol/air (Koa) model: 1.36E+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 = 187.4036 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.685 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 : 10 Log Koc: 1.000 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 = 0.279 (BCF = 1.902) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 8.24E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.317E+016 hours (5.486E+014 days) Half-Life from Model Lake : 1.436E+017 hours (5.984E+015 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00229 1.37 1000 Water 37.1 900 1000 Soil 62.8 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
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