Try beta.chemspider
- Double-bond stereo
(4Z,7Z,9E,13Z,16Z,19Z)-11-Hydroxy-4,7,9,13,16,19-docosahexaenoic acid
CC/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCC(=O)O)O
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+
LTERDCBCHFKFRI-BGKMTWLOSA-N
CSID:9806309, http://www.chemspider.com/Chemical-Structure.9806309.html (accessed 21:04, Jun 5, 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) = 7.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.61 (Adapted Stein & Brown method) Melting Pt (deg C): 192.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-011 (Modified Grain method) Subcooled liquid VP: 6.32E-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): 0.04825 log Kow used: 7.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.08 (KowWin est) Log Kaw used: -7.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9234 Biowin2 (Non-Linear Model) : 0.8483 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2608 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1348 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3995 Biowin6 (MITI Non-Linear Model): 0.1179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1079 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): 8.43E-008 Pa (6.32E-010 mm Hg) Log Koa (Koawin est ): 14.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.6 Octanol/air (Koa) model: 33.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 383.6742 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 414.0742 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.072 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 18.598 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 84.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 112.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 19.646 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 14.734 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6617 Log Koc: 3.821 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 = 1.000 (BCF = 10) log Kow used: 7.08 (estimated) Volatilization from Water: Henry LC: 2.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.985E+005 hours (2.077E+004 days) Half-Life from Model Lake : 5.438E+006 hours (2.266E+005 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.0161 0.22 1000 Water 6.25 208 1000 Soil 31.1 416 1000 Sediment 62.6 1.87e+003 0 Persistence Time: 648 hr
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