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- Double-bond stereo
(2E)-3-(3,5,6-Trichloro-4-pyridazinyl)acrylonitrile
Clc1nnc(Cl)c(Cl)c1/C=C/C#N
InChI=1S/C7H2Cl3N3/c8-5-4(2-1-3-11)6(9)12-13-7(5)10/h1-2H/b2-1+
OBTOBEGEAUBUEX-OWOJBTEDSA-N
CSID:10586830, http://www.chemspider.com/Chemical-Structure.10586830.html (accessed 12:26, Jul 7, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.73 (Adapted Stein & Brown method) Melting Pt (deg C): 135.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-006 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 532.1 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 813.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.363E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -3.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3957 Biowin2 (Non-Linear Model) : 0.1514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9788 (months ) Biowin4 (Primary Survey Model) : 2.9482 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1171 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5178 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): 0.00405 Pa (3.04E-005 mm Hg) Log Koa (Koawin est ): 5.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00074 Octanol/air (Koa) model: 5.93E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.026 Mackay model : 0.0559 Octanol/air (Koa) model: 4.74E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0552 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 10.2712 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.181 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.041 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.052500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.829 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.041 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 163.5 Log Koc: 2.214 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 = 0.624 (BCF = 4.204) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 5.31E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 170.4 hours (7.1 days) Half-Life from Model Lake : 1987 hours (82.8 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.19 26.9 1000 Water 37.2 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 889 hr
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