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1-(4-Butoxyphenyl)-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2,5-pyrrolidinedione
CCCCOc1ccc(cc1)N2C(=O)CC(C2=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChI=1S/C25H28F3N3O3/c1-2-3-15-34-21-9-7-19(8-10-21)31-23(32)17-22(24(31)33)30-13-11-29(12-14-30)20-6-4-5-18(16-20)25(26,27)28/h4-10,16,22H,2-3,11-15,17H2,1H3
BZLMDRYIVIRYFR-UHFFFAOYSA-N
CSID:2144031, http://www.chemspider.com/Chemical-Structure.2144031.html (accessed 10:10, May 24, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.33 (Adapted Stein & Brown method) Melting Pt (deg C): 264.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-014 (Modified Grain method) Subcooled liquid VP: 3.96E-011 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): 0.4565 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074122 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 : 1.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.301E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -10.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1694 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3660 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6575 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2993 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7790 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): 5.28E-009 Pa (3.96E-011 mm Hg) Log Koa (Koawin est ): 14.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 568 Octanol/air (Koa) model: 47.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0310 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 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 : 4.103E+005 Log Koc: 5.613 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 = 2.322 (BCF = 210) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.204E+009 hours (5.019E+007 days) Half-Life from Model Lake : 1.314E+010 hours (5.475E+008 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.0151 2.07 1000 Water 5.9 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 2.04 3.89e+004 0 Persistence Time: 5.13e+003 hr
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