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7-(2-Ethoxyethyl)-3-methyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purine-2,6-dione
CCOCCn1c(nc2c1c(=O)[nH]c(=O)n2C)CN3CCOCC3
InChI=1S/C15H23N5O4/c1-3-23-9-6-20-11(10-19-4-7-24-8-5-19)16-13-12(20)14(21)17-15(22)18(13)2/h3-10H2,1-2H3,(H,17,21,22)
LGJHDEVXTWFMAY-UHFFFAOYSA-N
CSID:4469845, http://www.chemspider.com/Chemical-Structure.4469845.html (accessed 19:51, 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) = -0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.18 (Adapted Stein & Brown method) Melting Pt (deg C): 271.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-014 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 1840 log Kow used: -0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2065e+005 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 : 1.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.672E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.83 (KowWin est) Log Kaw used: -16.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3131 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1815 (months ) Biowin4 (Primary Survey Model) : 3.0535 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2012 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3218 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): 2.16E-009 Pa (1.62E-011 mm Hg) Log Koa (Koawin est ): 15.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+003 Octanol/air (Koa) model: 705 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 = 203.5130 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 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 = 0.500 (BCF = 3.162) log Kow used: -0.83 (estimated) Volatilization from Water: Henry LC: 1.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.535E+014 hours (3.556E+013 days) Half-Life from Model Lake : 9.311E+015 hours (3.88E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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-006 1.26 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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