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1,7-Dimethyl-8-[3-(4-morpholinyl)propyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cn2c3c(=O)[nH]c(=O)n(c3nc2n1CCCN4CCOCC4)C
InChI=1S/C16H22N6O3/c1-11-10-22-12-13(19(2)16(24)18-14(12)23)17-15(22)21(11)5-3-4-20-6-8-25-9-7-20/h10H,3-9H2,1-2H3,(H,18,23,24)
QMYVVGLMUHWSHJ-UHFFFAOYSA-N
CSID:4966387, http://www.chemspider.com/Chemical-Structure.4966387.html (accessed 10:11, May 22, 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) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.08 (Adapted Stein & Brown method) Melting Pt (deg C): 285.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-015 (Modified Grain method) Subcooled liquid VP: 2.47E-012 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): 1166 log Kow used: 0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10488 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 : 3.45E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.251E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -16.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0852 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0976 (months ) Biowin4 (Primary Survey Model) : 2.9832 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1215 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4449 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): 3.29E-010 Pa (2.47E-012 mm Hg) Log Koa (Koawin est ): 17.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E+003 Octanol/air (Koa) model: 1.32E+005 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 = 157.7824 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.813 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 : 16.67 Log Koc: 1.222 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 = 0.500 (BCF = 3.162) log Kow used: 0.88 (estimated) Volatilization from Water: Henry LC: 3.45E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.154E+015 hours (1.314E+014 days) Half-Life from Model Lake : 3.441E+016 hours (1.434E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.78e-006 1.63 1000 Water 44.6 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 0.0932 1.3e+004 0 Persistence Time: 1.26e+003 hr
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