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2-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-ethyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]acetamide
CCN1CCN(CC1)c2ccc(cc2NC(=O)CSc3nc4cc(ccc4o3)Cl)C(F)(F)F
InChI=1S/C22H22ClF3N4O2S/c1-2-29-7-9-30(10-8-29)18-5-3-14(22(24,25)26)11-16(18)27-20(31)13-33-21-28-17-12-15(23)4-6-19(17)32-21/h3-6,11-12H,2,7-10,13H2,1H3,(H,27,31)
FNCKYGXDCYYIKD-UHFFFAOYSA-N
CSID:3537141, http://www.chemspider.com/Chemical-Structure.3537141.html (accessed 14:56, May 29, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.92 (Adapted Stein & Brown method) Melting Pt (deg C): 262.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-013 (Modified Grain method) Subcooled liquid VP: 4.87E-011 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): 0.04732 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23188 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.62E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.693E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -17.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3932 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8132 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3176 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5295 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3640 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): 6.49E-009 Pa (4.87E-011 mm Hg) Log Koa (Koawin est ): 22.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 462 Octanol/air (Koa) model: 7.21E+009 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 = 80.5796 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.593 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 : 5.952E+006 Log Koc: 6.775 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 = 3.075 (BCF = 1188) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 6.62E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.976E+016 hours (8.231E+014 days) Half-Life from Model Lake : 2.155E+017 hours (8.98E+015 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 3.23e-009 3.18 1000 Water 3.06 4.32e+003 1000 Soil 85 8.64e+003 1000 Sediment 11.9 3.89e+004 0 Persistence Time: 9.24e+003 hr
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