- 1 of 1 defined stereocentres
(2S)-N-(5,5-Dioxido-10-oxo-4,10-dihydrothieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
C[C@](C(=O)Nc1cccc2c1C(=O)c3c(ccs3)CS2(=O)=O)(C(F)(F)F)O
InChI=1S/C16H12F3NO5S2/c1-15(23,16(17,18)19)14(22)20-9-3-2-4-10-11(9)12(21)13-8(5-6-26-13)7-27(10,24)25/h2-6,23H,7H2,1H3,(H,20,22)/t15-/m0/s1
NAFSYPCVPLWHFY-HNNXBMFYSA-N
CSID:8020695, http://www.chemspider.com/Chemical-Structure.8020695.html (accessed 12:31, Apr 19, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.93 (Adapted Stein & Brown method) Melting Pt (deg C): 248.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-015 (Modified Grain method) Subcooled liquid VP: 8.38E-013 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): 0.1848 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 410.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.436E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -14.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0605 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4706 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1856 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0220 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): 1.12E-010 Pa (8.38E-013 mm Hg) Log Koa (Koawin est ): 17.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E+004 Octanol/air (Koa) model: 8.55E+004 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 = 31.9625 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.016 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 70.1 Log Koc: 1.846 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 = 1.155 (BCF = 14.28) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 2.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.401E+012 hours (2.25E+011 days) Half-Life from Model Lake : 5.892E+013 hours (2.455E+012 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.000699 8.03 1000 Water 4.83 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.526 3.89e+004 0 Persistence Time: 7.53e+003 hr
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