- Double-bond stereo
(9Z)-N-(2-Hydroxyethyl)-9-octadecenamide
CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
BOWVQLFMWHZBEF-KTKRTIGZSA-N
CSID:4446574, http://www.chemspider.com/Chemical-Structure.4446574.html (accessed 21:47, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.68 (Adapted Stein & Brown method) Melting Pt (deg C): 194.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-011 (Modified Grain method) Subcooled liquid VP: 8.91E-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): 0.06886 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.144E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -8.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0699 Biowin2 (Non-Linear Model) : 0.9827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8839 (weeks ) Biowin4 (Primary Survey Model) : 3.9820 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8349 Biowin6 (MITI Non-Linear Model): 0.8772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2725 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): 1.19E-007 Pa (8.91E-010 mm Hg) Log Koa (Koawin est ): 14.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.3 Octanol/air (Koa) model: 57.4 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 = 92.4442 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.0442 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.388 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.283 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 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 = 2.899 (BCF = 792.5) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 9.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+007 hours (4.51E+005 days) Half-Life from Model Lake : 1.181E+008 hours (4.92E+006 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.0546 1.2 1000 Water 7.69 360 1000 Soil 38.6 720 1000 Sediment 53.6 3.24e+003 0 Persistence Time: 959 hr
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