Try beta.chemspider
Ethyl [1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbamate
CCOC(=O)Nc1c(c(c(=O)n(n1)c2ccc(cc2)Cl)C#N)C
InChI=1S/C15H13ClN4O3/c1-3-23-15(22)18-13-9(2)12(8-17)14(21)20(19-13)11-6-4-10(16)5-7-11/h4-7H,3H2,1-2H3,(H,18,19,22)
CNUZQYXUOXBYRX-UHFFFAOYSA-N
CSID:1240498, http://www.chemspider.com/Chemical-Structure.1240498.html (accessed 15:41, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.21 (Adapted Stein & Brown method) Melting Pt (deg C): 214.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-010 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 4.733 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 621.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.044E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -10.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7933 Biowin2 (Non-Linear Model) : 0.8723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1281 (months ) Biowin4 (Primary Survey Model) : 3.3308 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1603 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0811 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): 3.04E-006 Pa (2.28E-008 mm Hg) Log Koa (Koawin est ): 14.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.987 Octanol/air (Koa) model: 63.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2717 E-12 cm3/molecule-sec Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.431 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 995.9 Log Koc: 2.998 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.965 (BCF = 92.23) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 2.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.926E+009 hours (1.636E+008 days) Half-Life from Model Lake : 4.283E+010 hours (1.785E+009 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 7.35e-005 14.4 1000 Water 9.28 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.722 1.3e+004 0 Persistence Time: 2.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight