Try beta.chemspider
1-[4-({4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)phenyl]-2-pyrrolidinone
C1CC(=O)N(C1)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI=1S/C22H22F3N3O2/c23-22(24,25)17-3-1-4-19(15-17)26-11-13-27(14-12-26)21(30)16-6-8-18(9-7-16)28-10-2-5-20(28)29/h1,3-4,6-9,15H,2,5,10-14H2
FGILYCWCWMUWSS-UHFFFAOYSA-N
CSID:5813166, http://www.chemspider.com/Chemical-Structure.5813166.html (accessed 08:06, Jun 4, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.25 (Adapted Stein & Brown method) Melting Pt (deg C): 228.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-011 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 11.33 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.163E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -10.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2434 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4005 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0939 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1053 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9781 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): 4.92E-007 Pa (3.69E-009 mm Hg) Log Koa (Koawin est ): 12.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1 Octanol/air (Koa) model: 2.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.7184 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.815 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.781E+004 Log Koc: 4.831 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 = 1.395 (BCF = 24.82) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 1.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.668E+008 hours (3.612E+007 days) Half-Life from Model Lake : 9.456E+009 hours (3.94E+008 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 0.0012 3.63 1000 Water 9.35 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 0.134 3.89e+004 0 Persistence Time: 5.45e+003 hr
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