Try beta.chemspider
2-{[(5S)-5-Ethyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CC[C@H]1C(=O)NC(=NC1=O)SCC(=O)Nc2cc(on2)C
InChI=1S/C12H14N4O4S/c1-3-7-10(18)14-12(15-11(7)19)21-5-9(17)13-8-4-6(2)20-16-8/h4,7H,3,5H2,1-2H3,(H,13,16,17)(H,14,15,18,19)
YMHHLCMWHNSARH-UHFFFAOYSA-N
CSID:660569, http://www.chemspider.com/Chemical-Structure.660569.html (accessed 01:53, Apr 27, 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) = 0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.47 (Adapted Stein & Brown method) Melting Pt (deg C): 285.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-015 (Modified Grain method) Subcooled liquid VP: 2.56E-012 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): 289.7 log Kow used: 0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4007e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.722E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.30 (KowWin est) Log Kaw used: -18.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0748 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3301 (weeks-months) Biowin4 (Primary Survey Model) : 3.7423 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2035 Biowin6 (MITI Non-Linear Model): 0.0297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7550 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): 3.41E-010 Pa (2.56E-012 mm Hg) Log Koa (Koawin est ): 18.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E+003 Octanol/air (Koa) model: 5.21E+005 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 = 169.2320 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 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 : 2582 Log Koc: 3.412 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: 0.30 (estimated) Volatilization from Water: Henry LC: 2.3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.484E+016 hours (1.868E+015 days) Half-Life from Model Lake : 4.892E+017 hours (2.038E+016 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 2.27e-007 1.52 1000 Water 45.1 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
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