- 3 of 4 defined stereocentres
4-{(2R)-2-Hydroxy-2-[(1S,3S,5R)-5-hydroxy-3,5-dimethyl-2-oxocyclohexyl]ethyl}-2,6-piperidinedione
O=C2NC(=O)CC(CC(O)[C@H]1C(=O)[C@@H](C)C[C@](O)(C)C1)C2
InChI=1S/C15H23NO5/c1-8-6-15(2,21)7-10(14(8)20)11(17)3-9-4-12(18)16-13(19)5-9/h8-11,17,21H,3-7H2,1-2H3,(H,16,18,19)/t8-,10-,11?,15+/m0/s1
NFDQYBUVHVRNNY-WZPASKIBSA-N
CSID:8600134, http://www.chemspider.com/Chemical-Structure.8600134.html (accessed 10:23, Mar 28, 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) = -1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.05 (Adapted Stein & Brown method) Melting Pt (deg C): 251.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-016 (Modified Grain method) Subcooled liquid VP: 1.28E-013 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): 9.463e+004 log Kow used: -1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.819E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.02 (KowWin est) Log Kaw used: -14.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5876 Biowin2 (Non-Linear Model) : 0.0935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4674 (weeks-months) Biowin4 (Primary Survey Model) : 3.3725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2898 Biowin6 (MITI Non-Linear Model): 0.0524 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4180 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): 1.71E-011 Pa (1.28E-013 mm Hg) Log Koa (Koawin est ): 13.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+005 Octanol/air (Koa) model: 4.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.7758 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.570 Hrs 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -1.02 (estimated) Volatilization from Water: Henry LC: 1.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.826E+012 hours (3.261E+011 days) Half-Life from Model Lake : 8.538E+013 hours (3.557E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0193 3.14 1000 Water 47 900 1000 Soil 52.9 1.8e+003 1000 Sediment 0.0902 8.1e+003 0 Persistence Time: 926 hr
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