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2-{[4-(2-Methyl-2-propanyl)phenyl]sulfanyl}-N-[2-(1-pyrrolidinyl)-4-(trifluoromethyl)phenyl]acetamide
CC(C)(C)c1ccc(cc1)SCC(=O)Nc2ccc(cc2N3CCCC3)C(F)(F)F
InChI=1S/C23H27F3N2OS/c1-22(2,3)16-6-9-18(10-7-16)30-15-21(29)27-19-11-8-17(23(24,25)26)14-20(19)28-12-4-5-13-28/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,27,29)
QOQHLAGLGQLMBR-UHFFFAOYSA-N
CSID:2747975, http://www.chemspider.com/Chemical-Structure.2747975.html (accessed 23:58, Jun 3, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.02 (Adapted Stein & Brown method) Melting Pt (deg C): 226.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-011 (Modified Grain method) Subcooled liquid VP: 5.02E-009 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): 0.002932 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00099683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.857E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -9.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1597 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2004 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7075 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2379 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5017 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): 6.69E-007 Pa (5.02E-009 mm Hg) Log Koa (Koawin est ): 16.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.48 Octanol/air (Koa) model: 9.91E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.1323 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.667 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.78E+006 Log Koc: 6.250 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 = 4.521 (BCF = 3.321e+004) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 3.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.351E+008 hours (1.396E+007 days) Half-Life from Model Lake : 3.656E+009 hours (1.523E+008 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 0.000861 5.33 1000 Water 0.713 4.32e+003 1000 Soil 53.7 8.64e+003 1000 Sediment 45.6 3.89e+004 0 Persistence Time: 1.43e+004 hr
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