Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(5S,6E,8Z,10E,12E,14S,15S,17Z)-5,14,15-Trihydroxy-6,8,10,12,17-icosapentaenoic acid
CC/C=C\C[C@@H]([C@H](/C=C/C=C/C=C\C=C\[C@H](CCCC(=O)O)O)O)O
InChI=1S/C20H30O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h3-10,12,15,17-19,21-23H,2,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,12-9+,15-10+/t17-,18+,19+/m1/s1
VLLDKSJDBRLUOY-QMRXZMATSA-N
CSID:4944296, http://www.chemspider.com/Chemical-Structure.4944296.html (accessed 09:51, Apr 26, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.25 (Adapted Stein & Brown method) Melting Pt (deg C): 215.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-014 (Modified Grain method) Subcooled liquid VP: 3.84E-012 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): 11.83 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3470.6 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 : 1.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.399E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -10.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2380 Biowin2 (Non-Linear Model) : 0.9796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5676 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3851 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4915 Biowin6 (MITI Non-Linear Model): 0.2155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0790 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): 5.12E-010 Pa (3.84E-012 mm Hg) Log Koa (Koawin est ): 13.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86E+003 Octanol/air (Koa) model: 21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.6538 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 339.2538 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.220 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 22.700 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 23.529999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 30.529999 E-17 cm3/molecule-sec [Trans-] Half-Life = 70.133 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 54.053 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 157.5 Log Koc: 2.197 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: 3.64 (estimated) Volatilization from Water: Henry LC: 1.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.768E+008 hours (3.654E+007 days) Half-Life from Model Lake : 9.566E+009 hours (3.986E+008 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.0765 0.466 1000 Water 27.2 208 1000 Soil 71.7 416 1000 Sediment 1.07 1.87e+003 0 Persistence Time: 284 hr
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