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1-[2-(Adamantan-1-yl)ethyl]-3-methyl-4-(4-methylbenzyl)-2,5-pyrrolidinedione
Cc1ccc(cc1)CC2C(C(=O)N(C2=O)CCC34CC5CC(C3)CC(C5)C4)C
InChI=1S/C25H33NO2/c1-16-3-5-18(6-4-16)12-22-17(2)23(27)26(24(22)28)8-7-25-13-19-9-20(14-25)11-21(10-19)15-25/h3-6,17,19-22H,7-15H2,1-2H3
PRZOYCUDJDYFQE-UHFFFAOYSA-N
CSID:4102397, http://www.chemspider.com/Chemical-Structure.4102397.html (accessed 15:07, May 9, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.42 (Adapted Stein & Brown method) Melting Pt (deg C): 236.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-012 (Modified Grain method) Subcooled liquid VP: 1.42E-009 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): 0.01152 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.251E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -6.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4923 Biowin2 (Non-Linear Model) : 0.0497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9986 (months ) Biowin4 (Primary Survey Model) : 3.0096 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0509 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9238 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): 1.89E-007 Pa (1.42E-009 mm Hg) Log Koa (Koawin est ): 12.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.8 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.0409 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.174 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 : 1.032E+006 Log Koc: 6.014 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 = 4.305 (BCF = 2.017e+004) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 1.69E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.75E+004 hours (2812 days) Half-Life from Model Lake : 7.365E+005 hours (3.069E+004 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 0.0368 4.35 1000 Water 1.89 1.44e+003 1000 Soil 34.7 2.88e+003 1000 Sediment 63.4 1.3e+004 0 Persistence Time: 4.54e+003 hr
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