- Double-bond stereo
(5E,8E,11E,14E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-5,8,11,14-icosatetraenamide
Oc1ccc(CCNC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC)cc1O
InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6+,10-9+,13-12+,16-15+
MVVPIAAVGAWJNQ-CGRWFSSPSA-N
CSID:10767734, http://www.chemspider.com/Chemical-Structure.10767734.html (accessed 14:55, Apr 19, 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) = 8.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.98 (Adapted Stein & Brown method) Melting Pt (deg C): 269.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-016 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 0.0003472 log Kow used: 8.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.432E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.52 (KowWin est) Log Kaw used: -12.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1431 Biowin2 (Non-Linear Model) : 0.9758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5097 (weeks-months) Biowin4 (Primary Survey Model) : 3.6988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2217 Biowin6 (MITI Non-Linear Model): 0.0433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6780 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): 1.73E-011 Pa (1.3E-013 mm Hg) Log Koa (Koawin est ): 21.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+005 Octanol/air (Koa) model: 7.1E+008 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 = 308.8340 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 339.2340 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.936 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 22.701 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 31.735 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.628 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 : 9.972E+007 Log Koc: 7.999 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 = 1.225 (BCF = 16.78) log Kow used: 8.52 (estimated) Volatilization from Water: Henry LC: 2.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.384E+011 hours (1.827E+010 days) Half-Life from Model Lake : 4.783E+012 hours (1.993E+011 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00472 0.323 1000 Water 1.89 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.14e+003 hr
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