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Ethyl [1,6,7-trimethyl-3-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl]acetate
CCOC(=O)Cn1c(c(n2c1nc3c2c(=O)n(c(=O)n3C)CCC(C)C)C)C
InChI=1S/C19H27N5O4/c1-7-28-14(25)10-23-12(4)13(5)24-15-16(20-18(23)24)21(6)19(27)22(17(15)26)9-8-11(2)3/h11H,7-10H2,1-6H3
NRMULULTANNVQK-UHFFFAOYSA-N
CSID:11162575, http://www.chemspider.com/Chemical-Structure.11162575.html (accessed 09:03, Apr 29, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.00 (Adapted Stein & Brown method) Melting Pt (deg C): 263.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-013 (Modified Grain method) Subcooled liquid VP: 4.29E-011 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): 2.214 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.424E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -13.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8461 Biowin2 (Non-Linear Model) : 0.9386 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3313 (weeks-months) Biowin4 (Primary Survey Model) : 3.3792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1318 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1158 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): 5.72E-009 Pa (4.29E-011 mm Hg) Log Koa (Koawin est ): 17.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 524 Octanol/air (Koa) model: 2.52E+004 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 = 16.2454 E-12 cm3/molecule-sec Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.901 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 : 105.6 Log Koc: 2.024 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.196 (BCF = 157.2) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 1.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.423E+011 hours (3.51E+010 days) Half-Life from Model Lake : 9.189E+012 hours (3.829E+011 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.000376 15.8 1000 Water 11.3 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.51 8.1e+003 0 Persistence Time: 1.86e+003 hr
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