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- Double-bond stereo
(1E,2E,4Z,6E)-4,8-Dichloro-3,7-dimethyl-N-[(pentafluorobenzyl)oxy]-2,4,6-octatrien-1-imine
C/C(=C\C=C(\C(=C\C=N\OCc1c(c(c(c(c1F)F)F)F)F)\C)/Cl)/CCl
InChI=1S/C17H14Cl2F5NO/c1-9(7-18)3-4-12(19)10(2)5-6-25-26-8-11-13(20)15(22)17(24)16(23)14(11)21/h3-6H,7-8H2,1-2H3/b9-3+,10-5+,12-4-,25-6+
ZBPSZUWEVCJPAZ-ALAZSXHESA-N
CSID:17342819, http://www.chemspider.com/Chemical-Structure.17342819.html (accessed 00:35, Apr 27, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.32 (Adapted Stein & Brown method) Melting Pt (deg C): 115.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-006 (Modified Grain method) Subcooled liquid VP: 2.63E-005 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): 0.00412 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.471E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -1.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.7224 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): -0.0972 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1162 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4686 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2799 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): 0.00351 Pa (2.63E-005 mm Hg) Log Koa (Koawin est ): 8.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000856 Octanol/air (Koa) model: 6.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.03 Mackay model : 0.0641 Octanol/air (Koa) model: 0.00555 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.8144 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.213 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.917567 E-17 cm3/molecule-sec Half-Life = 0.194 Days (at 7E11 mol/cm3) Half-Life = 4.648 Hrs Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.29E+007 Log Koc: 7.111 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 = 4.514 (BCF = 3.266e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 0.000506 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.432 hours Half-Life from Model Lake : 219 hours (9.125 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.87 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00841 1.59 1000 Water 0.882 4.32e+003 1000 Soil 43 8.64e+003 1000 Sediment 56.2 3.89e+004 0 Persistence Time: 9.68e+003 hr
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