Try beta.chemspider
3-{4-[2-(4-Methoxyphenyl)ethyl]-1-piperazinyl}-1-(4-propoxyphenyl)-2,5-pyrrolidinedione
CCCOc1ccc(cc1)N2C(=O)CC(C2=O)N3CCN(CC3)CCc4ccc(cc4)OC
InChI=1S/C26H33N3O4/c1-3-18-33-23-10-6-21(7-11-23)29-25(30)19-24(26(29)31)28-16-14-27(15-17-28)13-12-20-4-8-22(32-2)9-5-20/h4-11,24H,3,12-19H2,1-2H3
YGPXEAQWSVIHQL-UHFFFAOYSA-N
CSID:4462773, http://www.chemspider.com/Chemical-Structure.4462773.html (accessed 21:58, Jun 15, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.17 (Adapted Stein & Brown method) Melting Pt (deg C): 279.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-015 (Modified Grain method) Subcooled liquid VP: 5.76E-012 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): 13.09 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.781 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 : 2.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.094E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -13.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4405 Biowin2 (Non-Linear Model) : 0.0587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5006 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7059 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1403 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4846 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-010 Pa (5.76E-012 mm Hg) Log Koa (Koawin est ): 16.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+003 Octanol/air (Koa) model: 6.08E+003 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 = 270.8136 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.437 Min 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 : 5.555E+004 Log Koc: 4.745 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 = 1.145 (BCF = 13.96) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 2.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.017E+012 hours (2.09E+011 days) Half-Life from Model Lake : 5.473E+013 hours (2.28E+012 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.000237 0.948 1000 Water 14 4.32e+003 1000 Soil 85.9 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 4.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight