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- Double-bond stereo
N-[(1E)-1,15,15-Trichloro-1-pentadecen-3-yn-8-yl]acetamide
ClC(Cl)CCCCCCC(NC(=O)C)CCCC#CC=[C@H]Cl
InChI=1S/C17H26Cl3NO/c1-15(22)21-16(11-7-3-2-6-10-14-18)12-8-4-5-9-13-17(19)20/h10,14,16-17H,3-5,7-9,11-13H2,1H3,(H,21,22)/b14-10+
ARWYVRRMHQNULF-GXDHUFHOSA-N
CSID:9408979, http://www.chemspider.com/Chemical-Structure.9408979.html (accessed 23:04, Jun 26, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.72 (Adapted Stein & Brown method) Melting Pt (deg C): 194.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-009 (Modified Grain method) Subcooled liquid VP: 2.66E-007 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): 0.03366 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.351E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -6.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4489 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8149 (months ) Biowin4 (Primary Survey Model) : 3.2222 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1071 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1002 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): 3.55E-005 Pa (2.66E-007 mm Hg) Log Koa (Koawin est ): 12.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0846 Octanol/air (Koa) model: 1.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.753 Mackay model : 0.871 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.7811 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.8559 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.894 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.015512 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.028025 E-17 cm3/molecule-sec [Trans-] Half-Life = 73.876 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 40.892 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.003E+005 Log Koc: 5.302 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 = 2.455 (BCF = 285.3) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 6.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.714E+005 hours (7144 days) Half-Life from Model Lake : 1.871E+006 hours (7.794E+004 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.0268 3.78 1000 Water 2.64 1.44e+003 1000 Soil 41.7 2.88e+003 1000 Sediment 55.7 1.3e+004 0 Persistence Time: 4.31e+003 hr
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