Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-Dihydroxy-4,7,11,13,15,19-docosahexaenoic acid
O=C(O)CC\C=C/C/C=C\C[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CC
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1
CRDZYJSQHCXHEG-XLBFCUQGSA-N
CSID:9842387, http://www.chemspider.com/Chemical-Structure.9842387.html (accessed 23:39, Jun 15, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.32 (Adapted Stein & Brown method) Melting Pt (deg C): 207.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-013 (Modified Grain method) Subcooled liquid VP: 1.96E-011 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): 0.1105 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.358 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 : 6.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.873E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -8.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0745 Biowin2 (Non-Linear Model) : 0.9316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3854 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2412 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4129 Biowin6 (MITI Non-Linear Model): 0.1193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1670 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): 2.61E-009 Pa (1.96E-011 mm Hg) Log Koa (Koawin est ): 14.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+003 Octanol/air (Koa) model: 82.4 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 = 361.6868 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 390.9468 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.292 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.699 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.833748 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 66.402496 E-17 cm3/molecule-sec [Trans-] Half-Life = 36.808 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 24.852 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 : 324.2 Log Koc: 2.511 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: 5.95 (estimated) Volatilization from Water: Henry LC: 6.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.71E+007 hours (7.126E+005 days) Half-Life from Model Lake : 1.866E+008 hours (7.774E+006 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.0314 0.329 1000 Water 11.3 208 1000 Soil 41.1 416 1000 Sediment 47.6 1.87e+003 0 Persistence Time: 494 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight