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- Double-bond stereo
(1E,2E,6E)-4-Bromo-8-chloro-3,7-dimethyl-N-[(pentafluorobenzyl)oxy]-2,6-octadien-1-imine
C/C(=C\CC(/C(=C/C=N/OCc1c(c(c(c(c1F)F)F)F)F)/C)Br)/CCl
InChI=1S/C17H16BrClF5NO/c1-9(7-19)3-4-12(18)10(2)5-6-25-26-8-11-13(20)15(22)17(24)16(23)14(11)21/h3,5-6,12H,4,7-8H2,1-2H3/b9-3+,10-5+,25-6+
GGQZERPDTYNYRD-YLAOKCQDSA-N
CSID:17342821, http://www.chemspider.com/Chemical-Structure.17342821.html (accessed 09:27, Apr 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.13 (Adapted Stein & Brown method) Melting Pt (deg C): 129.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-006 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 0.002133 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0043529 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 : 1.39E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.353E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -2.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.6793 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.0022 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1852 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5186 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5873 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): 0.00172 Pa (1.29E-005 mm Hg) Log Koa (Koawin est ): 9.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00174 Octanol/air (Koa) model: 0.000248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0593 Mackay model : 0.122 Octanol/air (Koa) model: 0.0195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.3087 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.654373 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.234 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0909 (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 = 4.508 (BCF = 3.224e+004) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 0.000139 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.23 hours Half-Life from Model Lake : 302.5 hours (12.6 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.91 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0021 0.414 1000 Water 0.901 4.32e+003 1000 Soil 42 8.64e+003 1000 Sediment 57.1 3.89e+004 0 Persistence Time: 9.89e+003 hr
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