Try beta.chemspider
- 3 of 3 defined stereocentres
Ethyl (1R,6S)-6-[(3R)-3-heptanyl]-2-methyl-4-oxo-2-cyclohexene-1-carboxylate
CCCC[C@@H](CC)[C@@H]1CC(=O)C=C([C@@H]1C(=O)OCC)C
InChI=1S/C17H28O3/c1-5-8-9-13(6-2)15-11-14(18)10-12(4)16(15)17(19)20-7-3/h10,13,15-16H,5-9,11H2,1-4H3/t13-,15+,16+/m1/s1
VOMWEKBBFUHRJE-KBMXLJTQSA-N
CSID:10043996, http://www.chemspider.com/Chemical-Structure.10043996.html (accessed 14:13, Jun 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.85 (Adapted Stein & Brown method) Melting Pt (deg C): 106.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-005 (Modified Grain method) Subcooled liquid VP: 0.000107 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): 0.8631 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.267E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -4.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9035 Biowin2 (Non-Linear Model) : 0.9890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9956 (weeks ) Biowin4 (Primary Survey Model) : 3.9190 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5882 Biowin6 (MITI Non-Linear Model): 0.4605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1705 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0143 Pa (0.000107 mm Hg) Log Koa (Koawin est ): 9.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00021 Octanol/air (Koa) model: 0.000695 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00754 Mackay model : 0.0165 Octanol/air (Koa) model: 0.0527 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.1240 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.257 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.012 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1386 Log Koc: 3.142 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.147 (BCF = 1402) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 8.63E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1138 hours (47.41 days) Half-Life from Model Lake : 1.255E+004 hours (523 days) Removal In Wastewater Treatment: Total removal: 77.71 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.123 1.5 1000 Water 18.2 360 1000 Soil 60.8 720 1000 Sediment 20.8 3.24e+003 0 Persistence Time: 573 hr
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