Try beta.chemspider
N-(4-Methyl-1,2,5-oxadiazol-3-yl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide
CCCc1cc(nc(n1)SCC(=O)Nc2c(non2)C)O
InChI=1S/C12H15N5O3S/c1-3-4-8-5-9(18)15-12(13-8)21-6-10(19)14-11-7(2)16-20-17-11/h5H,3-4,6H2,1-2H3,(H,13,15,18)(H,14,17,19)
YUTMJSGIRGKOBE-UHFFFAOYSA-N
CSID:4993267, http://www.chemspider.com/Chemical-Structure.4993267.html (accessed 10:04, May 12, 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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.53 (Adapted Stein & Brown method) Melting Pt (deg C): 260.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-013 (Modified Grain method) Subcooled liquid VP: 6.33E-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): 4213 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2075e+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 : 8.98E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.623E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (KowWin est) Log Kaw used: -14.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8651 Biowin2 (Non-Linear Model) : 0.8681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3865 (weeks-months) Biowin4 (Primary Survey Model) : 3.5383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1148 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1787 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): 8.44E-009 Pa (6.33E-011 mm Hg) Log Koa (Koawin est ): 14.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 355 Octanol/air (Koa) model: 202 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 = 95.0138 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.351 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 1518 Log Koc: 3.181 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: 0.48 (estimated) Volatilization from Water: Henry LC: 8.98E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.147E+013 hours (4.778E+011 days) Half-Life from Model Lake : 1.251E+014 hours (5.212E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.08e-005 2.43 1000 Water 44.5 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 999 hr
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