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- Double-bond stereo
- 3 of 4 defined stereocentres
Methyl 4-({2-[(1R,2R,3S)-3-hydroxy-2-{(1E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]-1-buten-1-yl}-5-oxocyclopentyl]ethyl}sulfanyl)butanoate
COCc1cccc(c1)CC(/C=C/[C@H]2[C@H](CC(=O)[C@@H]2CCSCCCC(=O)OC)O)O
InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19?,20-,21-,22+/m1/s1
FBQUXLIJKPWCAO-SXCICUGXSA-N
CSID:10031269, http://www.chemspider.com/Chemical-Structure.10031269.html (accessed 15:41, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.94 (Adapted Stein & Brown method) Melting Pt (deg C): 246.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-015 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 8.089 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.843E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -15.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7388 Biowin2 (Non-Linear Model) : 0.4061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5576 (weeks-months) Biowin4 (Primary Survey Model) : 3.5850 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3450 Biowin6 (MITI Non-Linear Model): 0.0440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2303 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): 3.64E-011 Pa (2.73E-013 mm Hg) Log Koa (Koawin est ): 17.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E+004 Octanol/air (Koa) model: 2.31E+005 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 = 139.5976 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 147.1976 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.919 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 50.96 Log Koc: 1.707 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.689 (BCF = 4.888) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.071E+014 hours (4.464E+012 days) Half-Life from Model Lake : 1.169E+015 hours (4.87E+013 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.000498 0.984 1000 Water 14.8 900 1000 Soil 85 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.69e+003 hr
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