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N-(6-Amino-4-oxo-2-{[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl}-1,4-dihydro-5-pyrimidinyl)-3,4-dimethoxybenzamide
COc1ccc(cc1OC)C(=O)Nc2c([nH]c(nc2=O)SCC(=O)Nc3nccs3)N
InChI=1S/C18H18N6O5S2/c1-28-10-4-3-9(7-11(10)29-2)15(26)22-13-14(19)23-18(24-16(13)27)31-8-12(25)21-17-20-5-6-30-17/h3-7H,8H2,1-2H3,(H,22,26)(H,20,21,25)(H3,19,23,24,27)
SKMNHPIYEBVULJ-UHFFFAOYSA-N
CSID:1609041, http://www.chemspider.com/Chemical-Structure.1609041.html (accessed 22:24, Apr 23, 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) = -0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 845.63 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-021 (Modified Grain method) Subcooled liquid VP: 1.82E-017 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): 115.5 log Kow used: -0.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.870E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.33 (KowWin est) Log Kaw used: -25.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3653 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9769 (months ) Biowin4 (Primary Survey Model) : 3.7888 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1045 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3767 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): 2.43E-015 Pa (1.82E-017 mm Hg) Log Koa (Koawin est ): 25.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+009 Octanol/air (Koa) model: 7.18E+012 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 = 132.5109 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.969 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 9498 Log Koc: 3.978 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: -0.33 (estimated) Volatilization from Water: Henry LC: 3.91E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.22E+024 hours (1.342E+023 days) Half-Life from Model Lake : 3.513E+025 hours (1.464E+024 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 7.05e-010 1.91 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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