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Methyl 3-acetamido-10,10-dichloro-2-(6,6-dichloro-5-hexen-3-yn-1-yl)-7-decynoate
O=C(NC(C(C(=O)OC)CCC#C\C=C(/Cl)Cl)CCCC#CCC(Cl)Cl)C
InChI=1S/C19H23Cl4NO3/c1-14(25)24-16(11-7-3-4-8-12-17(20)21)15(19(26)27-2)10-6-5-9-13-18(22)23/h13,15-17H,3,6-7,10-12H2,1-2H3,(H,24,25)
PDKKGHRWYLPGPS-UHFFFAOYSA-N
CSID:9446002, http://www.chemspider.com/Chemical-Structure.9446002.html (accessed 02:46, Jun 8, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.75 (Adapted Stein & Brown method) Melting Pt (deg C): 224.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-011 (Modified Grain method) Subcooled liquid VP: 6.09E-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): 0.04195 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20765 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.311E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -10.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4696 Biowin2 (Non-Linear Model) : 0.0164 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5865 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2229 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0159 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1929 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): 8.12E-007 Pa (6.09E-009 mm Hg) Log Koa (Koawin est ): 15.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69 Octanol/air (Koa) model: 1.67E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.9126 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.586 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.009579 E-17 cm3/molecule-sec Half-Life = 119.642 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.481E+005 Log Koc: 5.171 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.373 (BCF = 2362) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 6.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.787E+009 hours (7.446E+007 days) Half-Life from Model Lake : 1.95E+010 hours (8.123E+008 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.000198 3.17 1000 Water 2.38 4.32e+003 1000 Soil 76.1 8.64e+003 1000 Sediment 21.6 3.89e+004 0 Persistence Time: 1.03e+004 hr
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