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3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCC(=O)Nc3nc4c(s3)CCCC4
InChI=1S/C17H20N6O3S/c1-21-14-13(15(25)22(2)17(21)26)23(9-18-14)8-7-12(24)20-16-19-10-5-3-4-6-11(10)27-16/h9H,3-8H2,1-2H3,(H,19,20,24)
NMROYVMMNPWYIL-UHFFFAOYSA-N
CSID:4995072, http://www.chemspider.com/Chemical-Structure.4995072.html (accessed 14:58, May 11, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.47 (Adapted Stein & Brown method) Melting Pt (deg C): 304.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-016 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 98.32 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.110E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -17.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7728 Biowin2 (Non-Linear Model) : 0.5459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2865 (weeks-months) Biowin4 (Primary Survey Model) : 3.4927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1301 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4144 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): 2.77E-011 Pa (2.08E-013 mm Hg) Log Koa (Koawin est ): 19.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+005 Octanol/air (Koa) model: 9.79E+006 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 = 102.1105 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.257 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 175.9 Log Koc: 2.245 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 = 0.711 (BCF = 5.139) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 4.14E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.787E+016 hours (1.161E+015 days) Half-Life from Model Lake : 3.041E+017 hours (1.267E+016 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 4.21e-006 1.5 1000 Water 26.3 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.34e+003 hr
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