Try beta.chemspider
7-Methyl-4-[(4-{[2-(trifluoromethyl)phenyl]sulfonyl}-1-piperazinyl)methyl]-2H-chromen-2-one
Cc1ccc2c(cc(=O)oc2c1)CN3CCN(CC3)S(=O)(=O)c4ccccc4C(F)(F)F
InChI=1S/C22H21F3N2O4S/c1-15-6-7-17-16(13-21(28)31-19(17)12-15)14-26-8-10-27(11-9-26)32(29,30)20-5-3-2-4-18(20)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3
HLUGPVVZPRHPFR-UHFFFAOYSA-N
CSID:10936942, http://www.chemspider.com/Chemical-Structure.10936942.html (accessed 15:19, Apr 26, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.44 (Adapted Stein & Brown method) Melting Pt (deg C): 239.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-012 (Modified Grain method) Subcooled liquid VP: 9.37E-010 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): 54.4 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8867 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.100E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -10.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0265 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5385 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8398 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1341 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5198 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): 1.25E-007 Pa (9.37E-010 mm Hg) Log Koa (Koawin est ): 13.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24 Octanol/air (Koa) model: 4.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.0571 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.564 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 5.192E+005 Log Koc: 5.715 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 = 1.405 (BCF = 25.42) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 6.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.918E+009 hours (7.992E+007 days) Half-Life from Model Lake : 2.092E+010 hours (8.718E+008 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.00214 1.23 1000 Water 9.57 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 0.141 3.89e+004 0 Persistence Time: 5.11e+003 hr
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