- Double-bond stereo
1-[(Z)-2-Chloro-2-(2,4-dichlorophenyl)vinyl]-1H-1,2,4-triazole
c1cc(c(cc1Cl)Cl)/C(=C/n2cncn2)/Cl
InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-
XGLHZTBDUXXHOM-WMZJFQQLSA-N
CSID:2298566, http://www.chemspider.com/Chemical-Structure.2298566.html (accessed 08:33, Mar 29, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.63 (Adapted Stein & Brown method) Melting Pt (deg C): 126.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-005 (Modified Grain method) Subcooled liquid VP: 0.000128 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): 15.98 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.492 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 : 3.41E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.826E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -4.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1406 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0061 (months ) Biowin4 (Primary Survey Model) : 3.0204 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0439 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5338 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): 0.0171 Pa (0.000128 mm Hg) Log Koa (Koawin est ): 8.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000176 Octanol/air (Koa) model: 6.25E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00631 Mackay model : 0.0139 Octanol/air (Koa) model: 0.00498 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.2562 E-12 cm3/molecule-sec Half-Life = 0.555 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.665 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.603600 E-17 cm3/molecule-sec Half-Life = 0.318 Days (at 7E11 mol/cm3) Half-Life = 7.632 Hrs Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.999E+004 Log Koc: 4.699 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 = 2.034 (BCF = 108.2) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 3.41E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2847 hours (118.6 days) Half-Life from Model Lake : 3.119E+004 hours (1300 days) Removal In Wastewater Treatment: Total removal: 14.24 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.126 4.85 1000 Water 14 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 1.37 1.3e+004 0 Persistence Time: 1.65e+003 hr
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