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- Double-bond stereo
(5Z,9Z,12Z)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-5,9,12-octadecatrienamide
CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)NCCC1=CC(=C(C=C1)O)O
InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,13-14,18-19,22,28-29H,2-5,8,11-12,15-17,20-21H2,1H3,(H,27,30)/b7-6-,10-9-,14-13-
ODNJTVUXNSNHFF-URPRIDOGSA-N
CSID:8245900, http://www.chemspider.com/Chemical-Structure.8245900.html (accessed 23:43, Apr 24, 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) = 7.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.20 (Adapted Stein & Brown method) Melting Pt (deg C): 257.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-015 (Modified Grain method) Subcooled liquid VP: 8.43E-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): 0.002285 log Kow used: 7.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.063392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.883E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.75 (KowWin est) Log Kaw used: -13.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1555 Biowin2 (Non-Linear Model) : 0.9831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5672 (weeks-months) Biowin4 (Primary Survey Model) : 3.7364 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2868 Biowin6 (MITI Non-Linear Model): 0.0831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5310 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): 1.12E-010 Pa (8.43E-013 mm Hg) Log Koa (Koawin est ): 20.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E+004 Octanol/air (Koa) model: 1.87E+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 = 252.8637 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 275.6636 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.937 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 Hrs (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 : 2.932E+007 Log Koc: 7.467 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 = 2.276 (BCF = 188.7) log Kow used: 7.75 (estimated) Volatilization from Water: Henry LC: 1.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.615E+011 hours (2.756E+010 days) Half-Life from Model Lake : 7.216E+012 hours (3.007E+011 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00403 0.416 1000 Water 1.82 900 1000 Soil 32.7 1.8e+003 1000 Sediment 65.5 8.1e+003 0 Persistence Time: 3.39e+003 hr
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