Try beta.chemspider
- 4 of 4 defined stereocentres
Ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxo-1-piperidinyl)acetate
CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H]([C@@H]2C[C@H](C[C@@H](C2=O)C)C)O
InChI=1S/C19H29NO6/c1-4-26-18(24)10-20-16(22)8-13(9-17(20)23)7-15(21)14-6-11(2)5-12(3)19(14)25/h11-15,21H,4-10H2,1-3H3/t11-,12-,14-,15+/m0/s1
KWCVNASRVVSXHH-NZBPQXDJSA-N
CSID:8061232, http://www.chemspider.com/Chemical-Structure.8061232.html (accessed 03:29, Apr 25, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.25 (Adapted Stein & Brown method) Melting Pt (deg C): 242.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.3E-015 (Modified Grain method) Subcooled liquid VP: 2.09E-012 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): 971.1 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9690.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.630E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -13.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9124 Biowin2 (Non-Linear Model) : 0.9266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6649 (weeks-months) Biowin4 (Primary Survey Model) : 3.6538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4691 Biowin6 (MITI Non-Linear Model): 0.1069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1000 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): 2.79E-010 Pa (2.09E-012 mm Hg) Log Koa (Koawin est ): 14.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+004 Octanol/air (Koa) model: 81.5 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 = 77.8471 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.649 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 : 19.94 Log Koc: 1.300 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 4.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.305E+012 hours (9.602E+010 days) Half-Life from Model Lake : 2.514E+013 hours (1.048E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00435 3.3 1000 Water 42.5 900 1000 Soil 57.4 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight