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4-(2-Methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarbothioamide
COc1ccccc1C2CCN(CC2)C(=S)Nc3cccc(c3)C(F)(F)F
InChI=1S/C20H21F3N2OS/c1-26-18-8-3-2-7-17(18)14-9-11-25(12-10-14)19(27)24-16-6-4-5-15(13-16)20(21,22)23/h2-8,13-14H,9-12H2,1H3,(H,24,27)
BFMSCNFMFKMMAU-UHFFFAOYSA-N
CSID:2010012, http://www.chemspider.com/Chemical-Structure.2010012.html (accessed 22:56, May 2, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.03 (Adapted Stein & Brown method) Melting Pt (deg C): 187.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-008 (Modified Grain method) Subcooled liquid VP: 5.82E-007 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): 0.4875 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00031512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.224E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -6.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4361 Biowin2 (Non-Linear Model) : 0.0603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6273 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2183 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0479 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9582 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): 7.76E-005 Pa (5.82E-007 mm Hg) Log Koa (Koawin est ): 11.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0387 Octanol/air (Koa) model: 0.156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.583 Mackay model : 0.756 Octanol/air (Koa) model: 0.926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.2915 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.051E+004 Log Koc: 4.703 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 = 3.664 (BCF = 4616) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 1.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.46E+004 hours (2692 days) Half-Life from Model Lake : 7.049E+005 hours (2.937E+004 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.0157 4.26 1000 Water 2.07 4.32e+003 1000 Soil 58.8 8.64e+003 1000 Sediment 39.1 3.89e+004 0 Persistence Time: 8.84e+003 hr
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