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- Double-bond stereo
(E)-1-{5-[(3-Chloro-2-methylphenoxy)methyl]-2-furyl}-N-[3-(difluoromethyl)-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-yl]methanimine
CCSc1nnc(n1/N=C/c2ccc(o2)COc3cccc(c3C)Cl)C(F)F
InChI=1S/C18H17ClF2N4O2S/c1-3-28-18-24-23-17(16(20)21)25(18)22-9-12-7-8-13(27-12)10-26-15-6-4-5-14(19)11(15)2/h4-9,16H,3,10H2,1-2H3/b22-9+
WNUCEJPISUPWJX-LSFURLLWSA-N
CSID:12543008, http://www.chemspider.com/Chemical-Structure.12543008.html (accessed 14:26, Jul 6, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.91 (Adapted Stein & Brown method) Melting Pt (deg C): 204.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-010 (Modified Grain method) Subcooled liquid VP: 7.85E-008 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): 0.1705 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.291E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -8.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5485 Biowin2 (Non-Linear Model) : 0.0960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9163 (months ) Biowin4 (Primary Survey Model) : 3.0751 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2645 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2318 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): 1.05E-005 Pa (7.85E-008 mm Hg) Log Koa (Koawin est ): 13.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.287 Octanol/air (Koa) model: 5.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.9899 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.423E+007 Log Koc: 7.153 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 = 2.985 (BCF = 965.9) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 7.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.711E+007 hours (7.129E+005 days) Half-Life from Model Lake : 1.867E+008 hours (7.777E+006 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.0042 1.66 1000 Water 7.27 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 13.9 1.3e+004 0 Persistence Time: 3.07e+003 hr
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