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N-(4-Methoxyphenyl)-N-(2-thienylmethyl)-2-{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}acetamide
COc1ccc(cc1)N(Cc2cccs2)C(=O)CN3CCN(CC3)c4ccc(cn4)C(F)(F)F
InChI=1S/C24H25F3N4O2S/c1-33-20-7-5-19(6-8-20)31(16-21-3-2-14-34-21)23(32)17-29-10-12-30(13-11-29)22-9-4-18(15-28-22)24(25,26)27/h2-9,14-15H,10-13,16-17H2,1H3
RFPNWMWVNJPXOI-UHFFFAOYSA-N
CSID:11161234, http://www.chemspider.com/Chemical-Structure.11161234.html (accessed 14:51, May 21, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.63 (Adapted Stein & Brown method) Melting Pt (deg C): 243.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-012 (Modified Grain method) Subcooled liquid VP: 5.76E-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): 0.1839 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.740E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -14.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2294 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7661 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5534 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4212 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5577 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): 7.68E-008 Pa (5.76E-010 mm Hg) Log Koa (Koawin est ): 19.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.1 Octanol/air (Koa) model: 4.56E+006 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 = 94.4294 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.359 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.136E+006 Log Koc: 6.330 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 = 2.592 (BCF = 390.7) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.51E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.166E+013 hours (2.153E+012 days) Half-Life from Model Lake : 5.636E+014 hours (2.348E+013 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 1.03e-007 2.72 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.35 3.89e+004 0 Persistence Time: 8.35e+003 hr
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