N-(5-Methyl-1,2-oxazol-3-yl)-2-(2-pyrimidinylsulfanyl)acetamide
Cc1cc(no1)NC(=O)CSc2ncccn2
InChI=1S/C10H10N4O2S/c1-7-5-8(14-16-7)13-9(15)6-17-10-11-3-2-4-12-10/h2-5H,6H2,1H3,(H,13,14,15)
OHLPTKJICQQOOF-UHFFFAOYSA-N
CSID:504691, http://www.chemspider.com/Chemical-Structure.504691.html (accessed 12:02, Sep 24, 2023)
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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.11 (Adapted Stein & Brown method) Melting Pt (deg C): 180.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-008 (Modified Grain method) Subcooled liquid VP: 1.44E-006 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): 914.4 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7913e+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 : 3.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.250E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -12.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8932 Biowin2 (Non-Linear Model) : 0.9384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5170 (weeks-months) Biowin4 (Primary Survey Model) : 3.6235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2179 Biowin6 (MITI Non-Linear Model): 0.0694 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4593 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): 0.000192 Pa (1.44E-006 mm Hg) Log Koa (Koawin est ): 13.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0156 Octanol/air (Koa) model: 2.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.361 Mackay model : 0.556 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.3627 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.810 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 281.9 Log Koc: 2.450 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: 0.12 (estimated) Volatilization from Water: Henry LC: 3.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.877E+011 hours (1.199E+010 days) Half-Life from Model Lake : 3.138E+012 hours (1.308E+011 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 7.82e-008 1.62 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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