- Double-bond stereo
3-Hydroxy-2-{[(2E)-3-(methylsulfanyl)-2-propenoyl]oxy}propyl (2Z,4E,11E)-2,4,11-tridecatrienoate
O=C(OC(COC(=O)/C=C\C=C\CCCCC\C=C\C)CO)/C=C/SC
InChI=1S/C20H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-19(22)24-17-18(16-21)25-20(23)14-15-26-2/h3-4,10-15,18,21H,5-9,16-17H2,1-2H3/b4-3+,11-10+,13-12-,15-14+
FQNSBAJAEUVMAS-FVFKZJLNSA-N
CSID:10472257, http://www.chemspider.com/Chemical-Structure.10472257.html (accessed 13:21, Apr 20, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.01 (Adapted Stein & Brown method) Melting Pt (deg C): 72.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-009 (Modified Grain method) Subcooled liquid VP: 4.61E-009 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): 0.3237 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.566E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -9.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1810 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0926 (weeks ) Biowin4 (Primary Survey Model) : 4.1523 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7683 Biowin6 (MITI Non-Linear Model): 0.6348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2636 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): 6.15E-007 Pa (4.61E-009 mm Hg) Log Koa (Koawin est ): 14.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.88 Octanol/air (Koa) model: 107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.9686 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 156.2286 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.822 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 18.352501 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.440001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.499 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.081 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1599 Log Koc: 3.204 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.588E-002 L/mol-sec Kb Half-Life at pH 8: 309.913 days Kb Half-Life at pH 7: 8.485 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.982 (BCF = 959.5) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 3.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.388E+008 hours (1.412E+007 days) Half-Life from Model Lake : 3.696E+009 hours (1.54E+008 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.00872 0.809 1000 Water 14.6 360 1000 Soil 75.1 720 1000 Sediment 10.3 3.24e+003 0 Persistence Time: 801 hr
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