Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
(4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-Trihydroxy-4,8,10,12,14,19-docosahexaenoic acid
CC/C=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O)O
InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20-,21?/m0/s1
IKFAUGXNBOBQDM-GIINMYNKSA-N
CSID:17216185, http://www.chemspider.com/Chemical-Structure.17216185.html (accessed 18:29, May 16, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.03 (Adapted Stein & Brown method) Melting Pt (deg C): 231.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-015 (Modified Grain method) Subcooled liquid VP: 4.92E-013 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): 1.817 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 695.54 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 : 1.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.043E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -10.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2256 Biowin2 (Non-Linear Model) : 0.9708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5100 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3475 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4264 Biowin6 (MITI Non-Linear Model): 0.1206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2260 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): 6.56E-011 Pa (4.92E-013 mm Hg) Log Koa (Koawin est ): 14.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57E+004 Octanol/air (Koa) model: 79.6 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 = 387.5254 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 402.7254 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 19.873 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.122 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 36.529999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 50.529999 E-17 cm3/molecule-sec [Trans-] Half-Life = 45.175 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 32.659 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 : 535.9 Log Koc: 2.729 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: 4.41 (estimated) Volatilization from Water: Henry LC: 1.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.856E+008 hours (2.44E+007 days) Half-Life from Model Lake : 6.388E+009 hours (2.662E+008 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.0566 0.352 1000 Water 25.8 208 1000 Soil 69.1 416 1000 Sediment 5.08 1.87e+003 0 Persistence Time: 294 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight