- Double-bond stereo
(4E)-1-Acetamido-4,12-tridecadien-2-yl acetate
CC(=O)OC(CNC(=O)C)C\C=C\CCCCCCC=C
InChI=1S/C17H29NO3/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)20)14-18-15(2)19/h4,11-12,17H,1,5-10,13-14H2,2-3H3,(H,18,19)/b12-11+
OSCKENFFHJHERR-VAWYXSNFSA-N
CSID:10476323, http://www.chemspider.com/Chemical-Structure.10476323.html (accessed 15:31, Apr 18, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.73 (Adapted Stein & Brown method) Melting Pt (deg C): 158.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 3.07E-006 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): 2.708 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.909E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -7.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9912 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6323 (weeks-months) Biowin4 (Primary Survey Model) : 3.8559 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6800 Biowin6 (MITI Non-Linear Model): 0.6999 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0446 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): 0.000409 Pa (3.07E-006 mm Hg) Log Koa (Koawin est ): 11.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00733 Octanol/air (Koa) model: 0.107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.209 Mackay model : 0.37 Octanol/air (Koa) model: 0.895 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.8490 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 114.4490 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.201 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.121 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): 0.289 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5333 Log Koc: 3.727 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.621 (BCF = 417.6) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.751E+005 hours (3.646E+004 days) Half-Life from Model Lake : 9.546E+006 hours (3.978E+005 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.0086 1.07 1000 Water 11.5 900 1000 Soil 82.9 1.8e+003 1000 Sediment 5.6 8.1e+003 0 Persistence Time: 1.71e+003 hr
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