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- Double-bond stereo
(9Z)-3-Allyl-2,2-bis(2-hydroxyethyl)-9-octadecenamide
CCCCCCCC/C=C\CCCCCC(CC=C)C(CCO)(CCO)C(=O)N
InChI=1S/C25H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23(17-4-2)25(19-21-27,20-22-28)24(26)29/h4,11-12,23,27-28H,2-3,5-10,13-22H2,1H3,(H2,26,29)/b12-11-
KHJCKVVUVFLQGI-QXMHVHEDSA-N
CSID:17334320, http://www.chemspider.com/Chemical-Structure.17334320.html (accessed 05:11, Jun 1, 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) = 7.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.31 (Adapted Stein & Brown method) Melting Pt (deg C): 242.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-015 (Modified Grain method) Subcooled liquid VP: 5.6E-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): 0.002426 log Kow used: 7.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.555E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.07 (KowWin est) Log Kaw used: -9.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0046 Biowin2 (Non-Linear Model) : 0.9037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6458 (weeks-months) Biowin4 (Primary Survey Model) : 3.8367 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8307 Biowin6 (MITI Non-Linear Model): 0.7951 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2894 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): 7.47E-011 Pa (5.6E-013 mm Hg) Log Koa (Koawin est ): 16.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E+004 Octanol/air (Koa) model: 1.06E+004 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 = 130.9091 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 138.5091 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.980 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.297 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 : 1.829E+004 Log Koc: 4.262 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 = 3.209 (BCF = 1617) log Kow used: 7.07 (estimated) Volatilization from Water: Henry LC: 6.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.787E+008 hours (7.447E+006 days) Half-Life from Model Lake : 1.95E+009 hours (8.124E+007 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.0145 0.974 1000 Water 2.1 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.5 8.1e+003 0 Persistence Time: 3.06e+003 hr
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