Try beta.chemspider
8-(1-Azepanyl)-7-(2-methoxyethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCCCCC3)CCOC
InChI=1S/C15H23N5O3/c1-18-12-11(13(21)17-15(18)22)20(9-10-23-2)14(16-12)19-7-5-3-4-6-8-19/h3-10H2,1-2H3,(H,17,21,22)
DNHTYVDOTRYEHO-UHFFFAOYSA-N
CSID:2264283, http://www.chemspider.com/Chemical-Structure.2264283.html (accessed 10:02, May 23, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.51 (Adapted Stein & Brown method) Melting Pt (deg C): 264.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-014 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 108 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1800.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.406E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -12.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0419 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2255 (months ) Biowin4 (Primary Survey Model) : 3.0863 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1093 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3233 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): 4.92E-009 Pa (3.69E-011 mm Hg) Log Koa (Koawin est ): 14.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 610 Octanol/air (Koa) model: 198 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 = 75.6842 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.696 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 : 10.98 Log Koc: 1.040 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 = 1.040 (BCF = 10.97) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 5.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.905E+011 hours (7.937E+009 days) Half-Life from Model Lake : 2.078E+012 hours (8.659E+010 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.00152 3.39 1000 Water 18.2 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.13e+003 hr
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