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5-(Allylamino)-4-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-3(2H)-pyridazinone
C=CCNc1cnn(c(=O)c1Cl)CC(=O)c2ccc(cc2)Cl
InChI=1S/C15H13Cl2N3O2/c1-2-7-18-12-8-19-20(15(22)14(12)17)9-13(21)10-3-5-11(16)6-4-10/h2-6,8,18H,1,7,9H2
YZHYCPBEMFNRBL-UHFFFAOYSA-N
CSID:2048300, http://www.chemspider.com/Chemical-Structure.2048300.html (accessed 21:41, May 13, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.67 (Adapted Stein & Brown method) Melting Pt (deg C): 198.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-009 (Modified Grain method) Subcooled liquid VP: 1.5E-007 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): 99.46 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9184.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.843E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -12.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4534 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0740 (months ) Biowin4 (Primary Survey Model) : 3.1149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0270 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3063 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): 2E-005 Pa (1.5E-007 mm Hg) Log Koa (Koawin est ): 14.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.15 Octanol/air (Koa) model: 57.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.844 Mackay model : 0.923 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.8996 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.362663 E-17 cm3/molecule-sec Half-Life = 0.841 Days (at 7E11 mol/cm3) Half-Life = 20.184 Hrs Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6134 Log Koc: 3.788 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 = 0.142 (BCF = 1.387) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 1.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.815E+010 hours (2.839E+009 days) Half-Life from Model Lake : 7.434E+011 hours (3.098E+010 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 9.16e-007 1.88 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.0979 1.3e+004 0 Persistence Time: 2.07e+003 hr
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