Try beta.chemspider
7-(2-Hydroxyethyl)-3-methyl-8-[(4-methylphenyl)amino]-3,7-dihydro-1H-purine-2,6-dione
Cc1ccc(cc1)Nc2nc3c(n2CCO)c(=O)[nH]c(=O)n3C
InChI=1S/C15H17N5O3/c1-9-3-5-10(6-4-9)16-14-17-12-11(20(14)7-8-21)13(22)18-15(23)19(12)2/h3-6,21H,7-8H2,1-2H3,(H,16,17)(H,18,22,23)
NZAJBIIFNPMZAA-UHFFFAOYSA-N
CSID:818998, http://www.chemspider.com/Chemical-Structure.818998.html (accessed 21:41, Jul 5, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.97 (Adapted Stein & Brown method) Melting Pt (deg C): 285.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-018 (Modified Grain method) Subcooled liquid VP: 2.45E-015 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): 665.9 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.988E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -17.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5771 Biowin2 (Non-Linear Model) : 0.1569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4525 (weeks-months) Biowin4 (Primary Survey Model) : 3.3453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0490 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0901 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): 3.27E-013 Pa (2.45E-015 mm Hg) Log Koa (Koawin est ): 18.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E+006 Octanol/air (Koa) model: 8.47E+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 = 207.0033 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 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 = -0.290 (BCF = 0.5129) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 1.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.116E+015 hours (2.548E+014 days) Half-Life from Model Lake : 6.672E+016 hours (2.78E+015 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.00148 1.24 1000 Water 35.2 900 1000 Soil 64.7 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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