- Double-bond stereo
- 3 of 3 defined stereocentres
(5S,6E,8Z,10E,12E)-5-Hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-6,8,10,12-tridecatetraenoic acid
CCCCC[C@H]1[C@@H](O1)/C=C/C=C/C=C\C=C\[C@H](CCCC(=O)O)O
InChI=1S/C20H30O4/c1-2-3-8-14-18-19(24-18)15-10-7-5-4-6-9-12-17(21)13-11-16-20(22)23/h4-7,9-10,12,15,17-19,21H,2-3,8,11,13-14,16H2,1H3,(H,22,23)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19+/m1/s1
OJGVQCWEMKCHQR-ZPODFEQKSA-N
CSID:4947876, http://www.chemspider.com/Chemical-Structure.4947876.html (accessed 20:05, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.60 (Adapted Stein & Brown method) Melting Pt (deg C): 180.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.01E-011 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 3.236 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.813E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -10.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5808 Biowin2 (Non-Linear Model) : 0.1729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2743 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1395 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4309 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0079 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): 2.76E-007 Pa (2.07E-009 mm Hg) Log Koa (Koawin est ): 15.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.9 Octanol/air (Koa) model: 469 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.3039 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.585 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.530000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.612 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.3 Log Koc: 2.273 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.853E+005 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.138E+005 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 14.282 seconds [cis-isomer] Ka Half-Life at pH 7: 1.015 minutes [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 1.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.174E+008 hours (3.406E+007 days) Half-Life from Model Lake : 8.917E+009 hours (3.715E+008 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.0153 0.716 1000 Water 16.4 208 1000 Soil 71.7 416 1000 Sediment 11.9 1.87e+003 0 Persistence Time: 476 hr
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