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1-(2-Methoxyphenyl)-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2,5-pyrrolidinedione
COc1ccccc1N2C(=O)CC(C2=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChI=1S/C22H22F3N3O3/c1-31-19-8-3-2-7-17(19)28-20(29)14-18(21(28)30)27-11-9-26(10-12-27)16-6-4-5-15(13-16)22(23,24)25/h2-8,13,18H,9-12,14H2,1H3
PBLOFXYIUHWTFT-UHFFFAOYSA-N
CSID:2110284, http://www.chemspider.com/Chemical-Structure.2110284.html (accessed 10:31, Apr 26, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.52 (Adapted Stein & Brown method) Melting Pt (deg C): 247.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-012 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 29.08 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7591 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.373E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -10.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2578 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1607 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4491 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3224 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5392 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): 4.27E-008 Pa (3.2E-010 mm Hg) Log Koa (Koawin est ): 12.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 70.3 Octanol/air (Koa) model: 1.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.5158 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.676E+004 Log Koc: 4.824 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 = 0.935 (BCF = 8.619) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 4.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.697E+009 hours (1.124E+008 days) Half-Life from Model Lake : 2.942E+010 hours (1.226E+009 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.00726 2.28 1000 Water 20.8 4.32e+003 1000 Soil 79.1 8.64e+003 1000 Sediment 0.099 3.89e+004 0 Persistence Time: 3.05e+003 hr
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