Try beta.chemspider
2-[(1-Ethyl-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamide
CCn1c(=O)c2c(nc(n2C)SCC(=O)NCC3CCCO3)n(c1=O)C
InChI=1S/C16H23N5O4S/c1-4-21-14(23)12-13(20(3)16(21)24)18-15(19(12)2)26-9-11(22)17-8-10-6-5-7-25-10/h10H,4-9H2,1-3H3,(H,17,22)
GUJZITXMSSRURS-UHFFFAOYSA-N
CSID:567481, http://www.chemspider.com/Chemical-Structure.567481.html (accessed 08:50, Aug 2, 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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.01 (Adapted Stein & Brown method) Melting Pt (deg C): 292.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.76E-016 (Modified Grain method) Subcooled liquid VP: 9.33E-013 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): 854.6 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5677.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.732E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -19.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4287 Biowin2 (Non-Linear Model) : 0.0412 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2933 (weeks-months) Biowin4 (Primary Survey Model) : 3.4931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0735 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4704 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): 1.24E-010 Pa (9.33E-013 mm Hg) Log Koa (Koawin est ): 20.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+004 Octanol/air (Koa) model: 5.15E+007 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 = 76.7854 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.672 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: 0.78 (estimated) Volatilization from Water: Henry LC: 7.02E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.629E+018 hours (6.787E+016 days) Half-Life from Model Lake : 1.777E+019 hours (7.404E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.93e-008 3.34 1000 Water 42.7 900 1000 Soil 57.2 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.02e+003 hr
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