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N-(4-Nitrophenyl)-2-(3-oxo-2-thiomorpholinyl)acetamide
c1cc(ccc1NC(=O)CC2C(=O)NCCS2)[N+](=O)[O-]
InChI=1S/C12H13N3O4S/c16-11(7-10-12(17)13-5-6-20-10)14-8-1-3-9(4-2-8)15(18)19/h1-4,10H,5-7H2,(H,13,17)(H,14,16)
BAVCBFHHIXRAFP-UHFFFAOYSA-N
CSID:4152009, http://www.chemspider.com/Chemical-Structure.4152009.html (accessed 13:53, May 4, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.39 (Adapted Stein & Brown method) Melting Pt (deg C): 235.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.08E-012 (Modified Grain method) Subcooled liquid VP: 1.51E-009 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): 556.5 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.642E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -14.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7222 Biowin2 (Non-Linear Model) : 0.8441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2686 (weeks-months) Biowin4 (Primary Survey Model) : 3.7241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0334 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0700 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): 2.01E-007 Pa (1.51E-009 mm Hg) Log Koa (Koawin est ): 15.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.9 Octanol/air (Koa) model: 1.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.4158 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.849 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 355.3 Log Koc: 2.551 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 = 0.184 (BCF = 1.529) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 8.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.251E+013 hours (5.214E+011 days) Half-Life from Model Lake : 1.365E+014 hours (5.688E+012 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 9.3e-007 3.7 1000 Water 38.8 900 1000 Soil 61.2 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.09e+003 hr
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