Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(4-methylbenzyl)-2,5-pyrrolidinedione
Cc1ccc(cc1)C[C@H]2CC(=O)N(C2=O)CCc3ccc(c(c3)OC)OC
InChI=1S/C22H25NO4/c1-15-4-6-16(7-5-15)12-18-14-21(24)23(22(18)25)11-10-17-8-9-19(26-2)20(13-17)27-3/h4-9,13,18H,10-12,14H2,1-3H3/t18-/m0/s1
JLEXIHYORXJGNK-SFHVURJKSA-N
CSID:1686897, http://www.chemspider.com/Chemical-Structure.1686897.html (accessed 17:09, May 16, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.10 (Adapted Stein & Brown method) Melting Pt (deg C): 240.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-012 (Modified Grain method) Subcooled liquid VP: 8E-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): 2.373 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.579E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -9.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0004 Biowin2 (Non-Linear Model) : 0.9823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0464 (months ) Biowin4 (Primary Survey Model) : 3.2662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0794 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3050 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): 1.07E-007 Pa (8E-010 mm Hg) Log Koa (Koawin est ): 13.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.1 Octanol/air (Koa) model: 18.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.9348 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.511 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.229E+004 Log Koc: 4.509 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 = 2.285 (BCF = 192.8) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 2.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.544E+008 hours (1.893E+007 days) Half-Life from Model Lake : 4.957E+009 hours (2.065E+008 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.0159 3.02 1000 Water 9.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 2.14 1.3e+004 0 Persistence Time: 2.54e+003 hr
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