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N-(1-Cyanocyclohexyl)-2-(4,5-dichloro-6-oxo-1(6H)-pyridazinyl)acetamide
C1CCC(CC1)(C#N)NC(=O)CN2C(=O)C(=C(C=N2)Cl)Cl
InChI=1S/C13H14Cl2N4O2/c14-9-6-17-19(12(21)11(9)15)7-10(20)18-13(8-16)4-2-1-3-5-13/h6H,1-5,7H2,(H,18,20)
XBCGCOHDFODAHJ-UHFFFAOYSA-N
CSID:5878039, http://www.chemspider.com/Chemical-Structure.5878039.html (accessed 13:43, Jun 14, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.99 (Adapted Stein & Brown method) Melting Pt (deg C): 226.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-011 (Modified Grain method) Subcooled liquid VP: 4.75E-009 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): 170.6 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.277E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -11.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7013 Biowin2 (Non-Linear Model) : 0.5599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7766 (months ) Biowin4 (Primary Survey Model) : 3.1584 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1614 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6300 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): 6.33E-007 Pa (4.75E-009 mm Hg) Log Koa (Koawin est ): 13.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.74 Octanol/air (Koa) model: 3.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5751 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.492 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.023261 E-17 cm3/molecule-sec Half-Life = 49.268 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 212.7 Log Koc: 2.328 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 = 0.580 (BCF = 3.804) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 7.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.432E+010 hours (5.965E+008 days) Half-Life from Model Lake : 1.562E+011 hours (6.507E+009 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.000178 8.92 1000 Water 31 1.44e+003 1000 Soil 68.9 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.6e+003 hr
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