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- Double-bond stereo
(2E,6Z,8E,10E)-N-(2-Hydroxy-2-methylpropyl)-2,6,8,10-dodecatetraenamide
C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O
InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+
LHFKHAVGGJJQFF-UEOYEZOQSA-N
CSID:8259673, http://www.chemspider.com/Chemical-Structure.8259673.html (accessed 15:41, Jul 27, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.23 (Adapted Stein & Brown method) Melting Pt (deg C): 156.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) Subcooled liquid VP: 4.38E-008 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): 33.25 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1244.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.064E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -9.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7568 Biowin2 (Non-Linear Model) : 0.8890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6491 (weeks-months) Biowin4 (Primary Survey Model) : 3.7888 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3218 Biowin6 (MITI Non-Linear Model): 0.0981 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1327 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): 5.84E-006 Pa (4.38E-008 mm Hg) Log Koa (Koawin est ): 12.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.514 Octanol/air (Koa) model: 1.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.0390 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 221.1590 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.605 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 7.539999 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.296 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.648 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 851.2 Log Koc: 2.930 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 = 1.804 (BCF = 63.71) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 7.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.257E+008 hours (5.237E+006 days) Half-Life from Model Lake : 1.371E+009 hours (5.713E+007 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.0013 0.944 1000 Water 12.3 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.495 8.1e+003 0 Persistence Time: 1.77e+003 hr
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