1-[2-(2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)ethyl]-2,5-pyrrolidinedione
CCC1(CC(CCO1)(CCN2C(=O)CCC2=O)C(C)C)C
InChI=1S/C17H29NO3/c1-5-16(4)12-17(13(2)3,9-11-21-16)8-10-18-14(19)6-7-15(18)20/h13H,5-12H2,1-4H3
NGNHOVOOAUCBBX-UHFFFAOYSA-N
CSID:4366149, http://www.chemspider.com/Chemical-Structure.4366149.html (accessed 01:14, Apr 20, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.58 (Adapted Stein & Brown method) Melting Pt (deg C): 189.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.64E-009 (Modified Grain method) Subcooled liquid VP: 5.03E-007 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): 11.25 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.331E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -7.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1083 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1134 (months ) Biowin4 (Primary Survey Model) : 3.1049 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1678 Biowin6 (MITI Non-Linear Model): 0.0540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0959 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): 6.71E-005 Pa (5.03E-007 mm Hg) Log Koa (Koawin est ): 11.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0447 Octanol/air (Koa) model: 0.0286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.618 Mackay model : 0.782 Octanol/air (Koa) model: 0.696 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.3027 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.772 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 680.6 Log Koc: 2.833 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 = 2.063 (BCF = 115.7) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 8.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.233E+006 hours (5.139E+004 days) Half-Life from Model Lake : 1.345E+007 hours (5.606E+005 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0114 5.54 1000 Water 9.44 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.02 1.3e+004 0 Persistence Time: 2.69e+003 hr
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