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- Double-bond stereo
(2E)-N-{2-[(2-Hydroxyethyl)amino]ethyl}-2-octadecenamide
CCCCCCCCCCCCCCC/C=C/C(=O)NCCNCCO
InChI=1S/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25/h16-17,23,25H,2-15,18-21H2,1H3,(H,24,26)/b17-16+
UJAJTVMCLPKTRI-WUKNDPDISA-N
CSID:4945805, http://www.chemspider.com/Chemical-Structure.4945805.html (accessed 17:49, May 16, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.58 (Adapted Stein & Brown method) Melting Pt (deg C): 223.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-013 (Modified Grain method) Subcooled liquid VP: 3.79E-011 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): 0.1041 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.337E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -12.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2032 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8131 (weeks ) Biowin4 (Primary Survey Model) : 3.9632 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8389 Biowin6 (MITI Non-Linear Model): 0.7854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5017 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): 5.05E-009 Pa (3.79E-011 mm Hg) Log Koa (Koawin est ): 17.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 594 Octanol/air (Koa) model: 1.11E+005 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 = 137.9006 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 140.5606 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.931 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.913 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 5.377E+004 Log Koc: 4.731 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 = 2.503 (BCF = 318.6) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.56E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.206E+010 hours (3.002E+009 days) Half-Life from Model Lake : 7.861E+011 hours (3.275E+010 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.0065 1.79 1000 Water 9.79 360 1000 Soil 61.5 720 1000 Sediment 28.7 3.24e+003 0 Persistence Time: 1.03e+003 hr
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