N-(2-{4-[4-(2-Methyl-2-propanyl)-1,3-thiazol-2-yl]-1-piperidinyl}-2-oxoethyl)-4-(trifluoromethyl)benzamide
CC(C)(C)c1csc(n1)C2CCN(CC2)C(=O)CNC(=O)c3ccc(cc3)C(F)(F)F
InChI=1S/C22H26F3N3O2S/c1-21(2,3)17-13-31-20(27-17)15-8-10-28(11-9-15)18(29)12-26-19(30)14-4-6-16(7-5-14)22(23,24)25/h4-7,13,15H,8-12H2,1-3H3,(H,26,30)
OJQVUBLWIFERLO-UHFFFAOYSA-N
CSID:3010085, http://www.chemspider.com/Chemical-Structure.3010085.html (accessed 03:39, Apr 20, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.93 (Adapted Stein & Brown method) Melting Pt (deg C): 244.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-012 (Modified Grain method) Subcooled liquid VP: 4.73E-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): 0.1233 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.486E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -11.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3023 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2886 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1079 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1032 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8852 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): 6.31E-008 Pa (4.73E-010 mm Hg) Log Koa (Koawin est ): 15.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.6 Octanol/air (Koa) model: 2.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5360 E-12 cm3/molecule-sec Half-Life = 0.475 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.695 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 : 8.347E+005 Log Koc: 5.922 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 = 2.961 (BCF = 913.6) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 1.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.312E+009 hours (3.463E+008 days) Half-Life from Model Lake : 9.068E+010 hours (3.778E+009 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.000695 11.4 1000 Water 3.29 4.32e+003 1000 Soil 87.6 8.64e+003 1000 Sediment 9.07 3.89e+004 0 Persistence Time: 8.89e+003 hr
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