Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(5S,6Z,8E,14Z)-5-Hydroxy-12-oxo-6,8,14-icosatrienoic acid
O=C(C\C=C/CCCCC)CC/C=C/C=C\[C@@H](O)CCCC(=O)O
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,19,22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,15-11-/t19-/m1/s1
AHHXLFNPCWCNQF-WWIKSGRJSA-N
CSID:9285616, http://www.chemspider.com/Chemical-Structure.9285616.html (accessed 23:56, May 1, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.35 (Adapted Stein & Brown method) Melting Pt (deg C): 185.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-011 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 5.889 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.173E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -10.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9340 Biowin2 (Non-Linear Model) : 0.7994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2560 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1242 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6522 Biowin6 (MITI Non-Linear Model): 0.5424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0193 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): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 15.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 423 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.5951 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 229.1951 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.611 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.529 Hrs (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 : 178.1 Log Koc: 2.251 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 = 0.500 (BCF = 3.162) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 6.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.545E+009 hours (6.439E+007 days) Half-Life from Model Lake : 1.686E+010 hours (7.024E+008 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.0123 0.4 1000 Water 18.2 208 1000 Soil 75.1 416 1000 Sediment 6.62 1.87e+003 0 Persistence Time: 438 hr
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