Try beta.chemspider
- Double-bond stereo
1-(4-Methoxyphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2,5-pyrrolidinedione
COc1ccc(cc1)N2C(=O)CC(C2=O)N3CCN(CC3)C/C=C/c4ccccc4
InChI=1S/C24H27N3O3/c1-30-21-11-9-20(10-12-21)27-23(28)18-22(24(27)29)26-16-14-25(15-17-26)13-5-8-19-6-3-2-4-7-19/h2-12,22H,13-18H2,1H3/b8-5+
SKRMGAKPBZQYJE-VMPITWQZSA-N
CSID:4655643, http://www.chemspider.com/Chemical-Structure.4655643.html (accessed 02:25, May 3, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.49 (Adapted Stein & Brown method) Melting Pt (deg C): 264.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-014 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 77.21 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 229.43 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 : 1.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.482E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -13.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4040 Biowin2 (Non-Linear Model) : 0.0412 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7574 (months ) Biowin4 (Primary Survey Model) : 2.7687 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2214 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5375 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): 5.23E-009 Pa (3.92E-011 mm Hg) Log Koa (Koawin est ): 15.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 574 Octanol/air (Koa) model: 313 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 = 289.2573 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 296.8573 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.624 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.942 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 4.231E+004 Log Koc: 4.626 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 = 0.710 (BCF = 5.133) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 1.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.069E+011 hours (3.779E+010 days) Half-Life from Model Lake : 9.894E+012 hours (4.122E+011 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.000416 0.727 1000 Water 27.1 1.44e+003 1000 Soil 72.8 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.72e+003 hr
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