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8-(Ethylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CCNc1nc2c(n1CCOc3ccccc3)c(=O)[nH]c(=O)n2C
InChI=1S/C16H19N5O3/c1-3-17-15-18-13-12(14(22)19-16(23)20(13)2)21(15)9-10-24-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,17,18)(H,19,22,23)
QESGNADOXCCDEO-UHFFFAOYSA-N
CSID:817171, http://www.chemspider.com/Chemical-Structure.817171.html (accessed 00:31, Jul 7, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.18 (Adapted Stein & Brown method) Melting Pt (deg C): 276.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-014 (Modified Grain method) Subcooled liquid VP: 8.29E-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): 79.72 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.665E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -14.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6170 Biowin2 (Non-Linear Model) : 0.6159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3003 (weeks-months) Biowin4 (Primary Survey Model) : 3.3462 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0400 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3961 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): 1.11E-009 Pa (8.29E-012 mm Hg) Log Koa (Koawin est ): 16.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+003 Octanol/air (Koa) model: 1.43E+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 = 78.1919 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.641 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 : 110.3 Log Koc: 2.043 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 = 1.116 (BCF = 13.07) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 9.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+013 hours (4.593E+011 days) Half-Life from Model Lake : 1.202E+014 hours (5.01E+012 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.000173 3.28 1000 Water 17.6 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 1.59e+003 hr
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