Try beta.chemspider
- Double-bond stereo
2,3-Dihydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate
OCC(O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
JWPHORDRFVRZPP-KUBAVDMBSA-N
CSID:10477810, http://www.chemspider.com/Chemical-Structure.10477810.html (accessed 09:32, May 13, 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) = 7.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.22 (Adapted Stein & Brown method) Melting Pt (deg C): 202.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-013 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 0.001753 log Kow used: 7.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10892 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-008 atm-m3/mole Group Method: 1.62E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.403E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.29 (KowWin est) Log Kaw used: -5.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1560 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0680 (weeks ) Biowin4 (Primary Survey Model) : 4.0238 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6986 Biowin6 (MITI Non-Linear Model): 0.4787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0879 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): 2.44E-009 Pa (1.83E-011 mm Hg) Log Koa (Koawin est ): 12.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+003 Octanol/air (Koa) model: 2.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 362.0878 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 407.6878 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.269 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 18.890 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 78.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.157 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.752 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 : 6718 Log Koc: 3.827 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.860E-002 L/mol-sec Kb Half-Life at pH 8: 165.075 days Kb Half-Life at pH 7: 4.520 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.412 (BCF = 2.582e+004) log Kow used: 7.29 (estimated) Volatilization from Water: Henry LC: 5.53E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.124E+004 hours (885.2 days) Half-Life from Model Lake : 2.319E+005 hours (9664 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00917 0.235 1000 Water 3.98 360 1000 Soil 28.7 720 1000 Sediment 67.3 3.24e+003 0 Persistence Time: 1.22e+003 hr
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