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- Double-bond stereo
(14Z)-N-(2-Phenylethyl)-14-heptadecene-4,16-diynamide
C#C\C=C/CCCCCCCCC#CCCC(=O)NCCc1ccccc1
InChI=1S/C25H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23-22-24-19-16-15-17-20-24/h1,3-4,15-17,19-20H,5-12,18,21-23H2,(H,26,27)/b4-3-
SHXHAJNGQUTIEX-ARJAWSKDSA-N
CSID:9156553, http://www.chemspider.com/Chemical-Structure.9156553.html (accessed 18:04, Jun 29, 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.25 (Adapted Stein & Brown method) Melting Pt (deg C): 221.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-011 (Modified Grain method) Subcooled liquid VP: 8.91E-009 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): 0.003883 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.673E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -7.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9674 Biowin2 (Non-Linear Model) : 0.9485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2887 (weeks-months) Biowin4 (Primary Survey Model) : 3.4650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2986 Biowin6 (MITI Non-Linear Model): 0.1387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0263 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): 1.19E-006 Pa (8.91E-009 mm Hg) Log Koa (Koawin est ): 14.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53 Octanol/air (Koa) model: 58.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.7542 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 147.6342 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.869 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.574750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.143500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.994 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.002 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.936E+006 Log Koc: 6.773 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 = 3.081 (BCF = 1205) log Kow used: 7.17 (estimated) Volatilization from Water: Henry LC: 1.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.344E+005 hours (3.06E+004 days) Half-Life from Model Lake : 8.012E+006 hours (3.338E+005 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.0244 1.79 1000 Water 2.03 900 1000 Soil 30 1.8e+003 1000 Sediment 67.9 8.1e+003 0 Persistence Time: 3.13e+003 hr
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