2-[(1-Ethyl-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide
CCn1c(=O)c2c(nc(n2C)SCC(=O)N)n(c1=O)C
InChI=1S/C11H15N5O3S/c1-4-16-9(18)7-8(15(3)11(16)19)13-10(14(7)2)20-5-6(12)17/h4-5H2,1-3H3,(H2,12,17)
HLYCBBZNKNIUNX-UHFFFAOYSA-N
CSID:748988, http://www.chemspider.com/Chemical-Structure.748988.html (accessed 13:57, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.76 (Adapted Stein & Brown method) Melting Pt (deg C): 258.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-013 (Modified Grain method) Subcooled liquid VP: 7.95E-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): 932.3 log Kow used: -0.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.316E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.20 (KowWin est) Log Kaw used: -17.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8161 Biowin2 (Non-Linear Model) : 0.8142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4879 (weeks-months) Biowin4 (Primary Survey Model) : 3.6242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0543 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0815 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): 1.06E-008 Pa (7.95E-011 mm Hg) Log Koa (Koawin est ): 16.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 283 Octanol/air (Koa) model: 1.8E+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 = 49.1542 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.611 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: -0.20 (estimated) Volatilization from Water: Henry LC: 2.1E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.807E+015 hours (2.003E+014 days) Half-Life from Model Lake : 5.244E+016 hours (2.185E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.79e-008 5.22 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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