N-(4-Oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
CC(=O)Nc1nc2c(s1)C(=O)NCCC2
InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)
OYHOEDBNAJPFKK-UHFFFAOYSA-N
CSID:646276, http://www.chemspider.com/Chemical-Structure.646276.html (accessed 19:01, Apr 16, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.16 (Adapted Stein & Brown method) Melting Pt (deg C): 200.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-007 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): 4636 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9671e+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 : 4.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.029E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -12.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1153 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5181 (weeks-months) Biowin4 (Primary Survey Model) : 3.8651 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2794 Biowin6 (MITI Non-Linear Model): 0.1373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7411 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (Koawin est ): 13.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: 14.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2740 E-12 cm3/molecule-sec Half-Life = 0.749 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.992 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.16 Log Koc: 1.521 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: 0.99 (estimated) Volatilization from Water: Henry LC: 4.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.17E+011 hours (9.041E+009 days) Half-Life from Model Lake : 2.367E+012 hours (9.863E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.85e-007 18 1000 Water 40.8 900 1000 Soil 59.2 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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