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- Double-bond stereo
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenamide
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N
InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-
BNBSCAZCQDLUDU-DOFZRALJSA-N
CSID:4446514, http://www.chemspider.com/Chemical-Structure.4446514.html (accessed 14:55, Apr 23, 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.56 (Adapted Stein & Brown method) Melting Pt (deg C): 169.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-008 (Modified Grain method) Subcooled liquid VP: 5.34E-007 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): 0.01764 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.070157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.848E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -4.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9216 Biowin2 (Non-Linear Model) : 0.9621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7726 (weeks ) Biowin4 (Primary Survey Model) : 3.8844 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4800 Biowin6 (MITI Non-Linear Model): 0.3084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4574 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): 7.12E-005 Pa (5.34E-007 mm Hg) Log Koa (Koawin est ): 11.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0421 Octanol/air (Koa) model: 0.0361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.603 Mackay model : 0.771 Octanol/air (Koa) model: 0.743 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.1839 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 272.5839 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.252 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 = 0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.458E+005 Log Koc: 5.539 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 = 3.050 (BCF = 1121) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 1.1E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 929 hours (38.71 days) Half-Life from Model Lake : 1.028E+004 hours (428.4 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 0.0142 0.353 1000 Water 4.44 360 1000 Soil 29.7 720 1000 Sediment 65.8 3.24e+003 0 Persistence Time: 1.18e+003 hr
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