- Double-bond stereo
(9Z,12Z)-N-(2-Hydroxyethyl)-9,12-octadecadienamide
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-
KQXDGUVSAAQARU-HZJYTTRNSA-N
CSID:4446566, http://www.chemspider.com/Chemical-Structure.4446566.html (accessed 09:30, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.26 (Adapted Stein & Brown method) Melting Pt (deg C): 195.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method) Subcooled liquid VP: 6.95E-010 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): 0.108 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.454E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -8.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0708 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8883 (weeks ) Biowin4 (Primary Survey Model) : 3.9849 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7544 Biowin6 (MITI Non-Linear Model): 0.7725 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0734 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): 9.27E-008 Pa (6.95E-010 mm Hg) Log Koa (Koawin est ): 14.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.4 Octanol/air (Koa) model: 40.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.5391 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 160.7391 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.518E+004 Log Koc: 4.181 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 = 2.733 (BCF = 541.3) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 8.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.227E+007 hours (5.114E+005 days) Half-Life from Model Lake : 1.339E+008 hours (5.579E+006 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.0354 0.661 1000 Water 9.56 360 1000 Soil 42.2 720 1000 Sediment 48.2 3.24e+003 0 Persistence Time: 853 hr
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