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- Double-bond stereo
(2E,4E,10Z)-N-Isobutyl-2,4,10-docosatrienamide
CCCCCCCCCCC/C=C\CCCC/C=C/C=C/C(=O)NCC(C)C
InChI=1S/C26H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25(2)3/h14-15,20-23,25H,4-13,16-19,24H2,1-3H3,(H,27,28)/b15-14-,21-20+,23-22+
KDMZDJSBTQFEKT-NXZSIZEMSA-N
CSID:4947257, http://www.chemspider.com/Chemical-Structure.4947257.html (accessed 18:58, Apr 25, 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) = 9.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.00 (Adapted Stein & Brown method) Melting Pt (deg C): 203.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-010 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 1.294e-005 log Kow used: 9.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9486e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.129E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.88 (KowWin est) Log Kaw used: -3.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8806 Biowin2 (Non-Linear Model) : 0.8819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5822 (weeks-months) Biowin4 (Primary Survey Model) : 3.7600 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4084 Biowin6 (MITI Non-Linear Model): 0.2200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5054 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): 2.89E-006 Pa (2.17E-008 mm Hg) Log Koa (Koawin est ): 13.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04 Octanol/air (Koa) model: 9.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.9240 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 145.5240 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.931 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 18.264999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.264999 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.98E+006 Log Koc: 6.953 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 = 0.500 (BCF = 3.162) log Kow used: 9.88 (estimated) Volatilization from Water: Henry LC: 4.91E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 237.4 hours (9.892 days) Half-Life from Model Lake : 2755 hours (114.8 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0122 0.832 1000 Water 1.89 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.13e+003 hr
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