Try beta.chemspider
2-[(7-Ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(3-hydroxyphenyl)acetamide
CCn1c2c(nc1SCC(=O)Nc3cccc(c3)O)n(c(=O)n(c2=O)C)C
InChI=1S/C17H19N5O4S/c1-4-22-13-14(20(2)17(26)21(3)15(13)25)19-16(22)27-9-12(24)18-10-6-5-7-11(23)8-10/h5-8,23H,4,9H2,1-3H3,(H,18,24)
TWGNXGIFIDCKFJ-UHFFFAOYSA-N
CSID:2429675, http://www.chemspider.com/Chemical-Structure.2429675.html (accessed 22:12, May 9, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.14 (Adapted Stein & Brown method) Melting Pt (deg C): 312.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-018 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 319.5 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 133.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.871E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -21.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8881 Biowin2 (Non-Linear Model) : 0.7462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3407 (weeks-months) Biowin4 (Primary Survey Model) : 3.5310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1226 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2195 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): 4.04E-013 Pa (3.03E-015 mm Hg) Log Koa (Koawin est ): 22.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+006 Octanol/air (Koa) model: 8.43E+009 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 = 208.8204 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 331.7 Log Koc: 2.521 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 = 0.244 (BCF = 1.753) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 1.21E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.549E+019 hours (3.979E+018 days) Half-Life from Model Lake : 1.042E+021 hours (4.34E+019 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.07e-007 1.23 1000 Water 37.6 900 1000 Soil 62.3 1.8e+003 1000 Sediment 0.0844 8.1e+003 0 Persistence Time: 1.1e+003 hr
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