Try beta.chemspider
- 6 of 7 defined stereocentres
Ethyl (1S,2S,4aR,6S,8S,8aS)-8-hydroxy-2-methyl-6-[2-(phenylsulfonyl)propanoyl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate
O=S(=O)(c1ccccc1)C(C(=O)[C@H]3C[C@@H]2\C=C/[C@H](C)[C@H](C(=O)OCC)[C@H]2[C@@H](O)C3)C
InChI=1S/C23H30O6S/c1-4-29-23(26)20-14(2)10-11-16-12-17(13-19(24)21(16)20)22(25)15(3)30(27,28)18-8-6-5-7-9-18/h5-11,14-17,19-21,24H,4,12-13H2,1-3H3/t14-,15?,16-,17-,19-,20-,21+/m0/s1
XLXDIZFMCZQSSK-IUWZJOBXSA-N
CSID:8586109, http://www.chemspider.com/Chemical-Structure.8586109.html (accessed 23:25, May 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.78 (Adapted Stein & Brown method) Melting Pt (deg C): 233.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-014 (Modified Grain method) Subcooled liquid VP: 8.4E-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): 25.84 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -13.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0085 Biowin2 (Non-Linear Model) : 0.9671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5386 (weeks-months) Biowin4 (Primary Survey Model) : 3.5619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2095 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0391 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): 1.12E-009 Pa (8.4E-012 mm Hg) Log Koa (Koawin est ): 15.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E+003 Octanol/air (Koa) model: 2.43E+003 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 = 101.9411 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.259 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 1236 Log Koc: 3.092 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.972E-006 L/mol-sec Kb Half-Life at pH 8: 7390.811 years Kb Half-Life at pH 7: 7.391E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.975 (BCF = 9.449) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 3.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.263E+012 hours (1.36E+011 days) Half-Life from Model Lake : 3.56E+013 hours (1.483E+012 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.000545 0.889 1000 Water 20.1 900 1000 Soil 79.8 1.8e+003 1000 Sediment 0.0979 8.1e+003 0 Persistence Time: 1.5e+003 hr
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