- 4 of 4 defined stereocentres
Ethyl 3-{(1S)-1-[(1S,3aR,7aR)-7a-methyl-4-oxooctahydro-1H-inden-1-yl]ethoxy}propanoate
O=C1CCC[C@]2([C@H]1CC[C@@H]2[C@@H](OCCC(=O)OCC)C)C
InChI=1S/C17H28O4/c1-4-20-16(19)9-11-21-12(2)13-7-8-14-15(18)6-5-10-17(13,14)3/h12-14H,4-11H2,1-3H3/t12-,13+,14-,17+/m0/s1
BKIHYFQWXQSVBD-QDEZUTFSSA-N
CSID:9383749, http://www.chemspider.com/Chemical-Structure.9383749.html (accessed 16:55, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.22 (Adapted Stein & Brown method) Melting Pt (deg C): 121.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.79E-006 (Modified Grain method) Subcooled liquid VP: 7.14E-005 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): 32.41 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.06E-009 atm-m3/mole Group Method: 4.88E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.374E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -6.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2562 Biowin2 (Non-Linear Model) : 0.0614 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4411 (weeks-months) Biowin4 (Primary Survey Model) : 3.4636 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5832 Biowin6 (MITI Non-Linear Model): 0.4282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8232 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): 0.00952 Pa (7.14E-005 mm Hg) Log Koa (Koawin est ): 9.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000315 Octanol/air (Koa) model: 0.00109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0113 Mackay model : 0.0246 Octanol/air (Koa) model: 0.08 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.8194 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.306 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 129.5 Log Koc: 2.112 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.802E-002 L/mol-sec Kb Half-Life at pH 8: 102.821 days Kb Half-Life at pH 7: 2.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.644 (BCF = 44.02) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 4.88E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.066E+007 hours (8.607E+005 days) Half-Life from Model Lake : 2.253E+008 hours (9.389E+006 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.000377 6.61 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.316 8.1e+003 0 Persistence Time: 1.78e+003 hr
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