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1,7-Dimethyl-3-[2-(4-morpholinyl)ethyl]-8-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cn2c3c(nc2n1c4ccccc4)n(c(=O)n(c3=O)CCN5CCOCC5)C
InChI=1S/C21H24N6O3/c1-15-14-26-17-18(22-20(26)27(15)16-6-4-3-5-7-16)23(2)21(29)25(19(17)28)9-8-24-10-12-30-13-11-24/h3-7,14H,8-13H2,1-2H3
YJSNXOWKXPJHGR-UHFFFAOYSA-N
CSID:4152545, http://www.chemspider.com/Chemical-Structure.4152545.html (accessed 16:38, Jun 14, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.44 (Adapted Stein & Brown method) Melting Pt (deg C): 292.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-015 (Modified Grain method) Subcooled liquid VP: 9.66E-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): 77.03 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.73E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.099E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -20.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1837 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9824 (months ) Biowin4 (Primary Survey Model) : 2.8985 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3145 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7298 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): 1.29E-010 Pa (9.66E-013 mm Hg) Log Koa (Koawin est ): 22.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+004 Octanol/air (Koa) model: 4.07E+009 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 = 163.3181 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.786 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 : 267.2 Log Koc: 2.427 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 = 0.700 (BCF = 5.016) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 9.73E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.215E+019 hours (5.061E+017 days) Half-Life from Model Lake : 1.325E+020 hours (5.521E+018 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 1.53e-009 1.57 1000 Water 27.2 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.73e+003 hr
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