- Double-bond stereo
- 2 of 2 defined stereocentres
(5R,6E,8Z,10E,12S)-5,12-Dihydroxy-6,8,10-icosatrienoic acid
CCCCCCCC[C@@H](/C=C/C=C\C=C\[C@@H](CCCC(=O)O)O)O
InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7-,14-10+,15-11+/t18-,19-/m0/s1
NGTXCORNXNELNU-BOIFFFMUSA-N
CSID:4943879, http://www.chemspider.com/Chemical-Structure.4943879.html (accessed 19:52, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.39 (Adapted Stein & Brown method) Melting Pt (deg C): 189.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-012 (Modified Grain method) Subcooled liquid VP: 2.33E-010 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): 0.2912 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.699E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -8.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0850 Biowin2 (Non-Linear Model) : 0.9490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4340 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2729 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6389 Biowin6 (MITI Non-Linear Model): 0.5455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3781 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): 3.11E-008 Pa (2.33E-010 mm Hg) Log Koa (Koawin est ): 14.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.6 Octanol/air (Koa) model: 45.1 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 = 199.6255 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 206.0855 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.643 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.623 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 95.29 Log Koc: 1.979 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 5.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.987E+007 hours (8.281E+005 days) Half-Life from Model Lake : 2.168E+008 hours (9.034E+006 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.106 1.01 1000 Water 14.9 208 1000 Soil 49.1 416 1000 Sediment 35.9 1.87e+003 0 Persistence Time: 427 hr
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