Try beta.chemspider
- 1 of 1 defined stereocentres
2-[(2S)-3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
c1ccc2c(c1)NC(=O)[C@@H](S2)CC(=O)Nc3ccc(cc3)C(F)(F)F
InChI=1S/C17H13F3N2O2S/c18-17(19,20)10-5-7-11(8-6-10)21-15(23)9-14-16(24)22-12-3-1-2-4-13(12)25-14/h1-8,14H,9H2,(H,21,23)(H,22,24)/t14-/m0/s1
GIEVGIZKMGSCKG-AWEZNQCLSA-N
CSID:912255, http://www.chemspider.com/Chemical-Structure.912255.html (accessed 19:02, Jul 6, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.93 (Adapted Stein & Brown method) Melting Pt (deg C): 238.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-012 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 22.32 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16594 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.086E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -11.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4730 Biowin2 (Non-Linear Model) : 0.0772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7682 (months ) Biowin4 (Primary Survey Model) : 3.4556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0552 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9977 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): 1.36E-007 Pa (1.02E-009 mm Hg) Log Koa (Koawin est ): 14.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.1 Octanol/air (Koa) model: 36.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1145 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.247 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.25E+004 Log Koc: 4.512 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 = 1.413 (BCF = 25.91) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 9.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225E+010 hours (5.103E+008 days) Half-Life from Model Lake : 1.336E+011 hours (5.567E+009 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.000672 4.5 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.172 1.3e+004 0 Persistence Time: 2.53e+003 hr
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