Try beta.chemspider
1-(5-Methoxy-2-methylphenyl)-3-[4-(3-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione
Cc1ccc(cc1N2C(=O)CC(C2=O)N3CCN(CC3)c4cccc(c4)OC)OC
InChI=1S/C23H27N3O4/c1-16-7-8-19(30-3)14-20(16)26-22(27)15-21(23(26)28)25-11-9-24(10-12-25)17-5-4-6-18(13-17)29-2/h4-8,13-14,21H,9-12,15H2,1-3H3
IUXXWYQNQRBSRF-UHFFFAOYSA-N
CSID:2205306, http://www.chemspider.com/Chemical-Structure.2205306.html (accessed 04:42, Apr 25, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.36 (Adapted Stein & Brown method) Melting Pt (deg C): 262.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-013 (Modified Grain method) Subcooled liquid VP: 4.74E-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): 79.28 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.636 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 : 3.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.020E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -12.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4606 Biowin2 (Non-Linear Model) : 0.1017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5936 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7667 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0744 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7171 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): 6.32E-009 Pa (4.74E-011 mm Hg) Log Koa (Koawin est ): 14.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 475 Octanol/air (Koa) model: 109 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 = 346.0544 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.254 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 : 1.078E+004 Log Koc: 4.033 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 = 0.678 (BCF = 4.761) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 3.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.495E+011 hours (1.456E+010 days) Half-Life from Model Lake : 3.813E+012 hours (1.589E+011 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.000607 0.742 1000 Water 29.5 4.32e+003 1000 Soil 70.4 8.64e+003 1000 Sediment 0.0955 3.89e+004 0 Persistence Time: 2.47e+003 hr
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