1-[4-(1-Piperidinylmethyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
c1cc(ccc1CC(=O)N2CCc3c(ccs3)C2CN4CCCCC4)C(F)(F)F
InChI=1S/C22H25F3N2OS/c23-22(24,25)17-6-4-16(5-7-17)14-21(28)27-12-8-20-18(9-13-29-20)19(27)15-26-10-2-1-3-11-26/h4-7,9,13,19H,1-3,8,10-12,14-15H2
AWRJQLFBUIUNHN-UHFFFAOYSA-N
CSID:14561191, http://www.chemspider.com/Chemical-Structure.14561191.html (accessed 12:13, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.21 (Adapted Stein & Brown method) Melting Pt (deg C): 206.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.87E-010 (Modified Grain method) Subcooled liquid VP: 5.77E-008 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): 0.09165 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46531 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 : 5.48E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.167E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -10.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1402 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2938 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7441 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3550 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2838 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): 7.69E-006 Pa (5.77E-008 mm Hg) Log Koa (Koawin est ): 15.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.39 Octanol/air (Koa) model: 1.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.1536 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.582 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.89E+006 Log Koc: 6.590 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 = 3.253 (BCF = 1789) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 5.48E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.196E+009 hours (9.15E+007 days) Half-Life from Model Lake : 2.396E+010 hours (9.982E+008 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 1.67e-005 3.16 1000 Water 2.67 4.32e+003 1000 Soil 80.1 8.64e+003 1000 Sediment 17.3 3.89e+004 0 Persistence Time: 9.82e+003 hr
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