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5-(Allylamino)-4-chloro-2-(4-methoxyphenyl)-3(2H)-pyridazinone
COc1ccc(cc1)n2c(=O)c(c(cn2)NCC=C)Cl
InChI=1S/C14H14ClN3O2/c1-3-8-16-12-9-17-18(14(19)13(12)15)10-4-6-11(20-2)7-5-10/h3-7,9,16H,1,8H2,2H3
OHFPRSPLGOYPDT-UHFFFAOYSA-N
CSID:2775030, http://www.chemspider.com/Chemical-Structure.2775030.html (accessed 22:55, May 20, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.76 (Adapted Stein & Brown method) Melting Pt (deg C): 179.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-008 (Modified Grain method) Subcooled liquid VP: 1.56E-006 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): 200 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1290 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 : 1.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.313E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -10.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7830 Biowin2 (Non-Linear Model) : 0.5918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3476 (weeks-months) Biowin4 (Primary Survey Model) : 3.4466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1875 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5603 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): 0.000208 Pa (1.56E-006 mm Hg) Log Koa (Koawin est ): 12.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0144 Octanol/air (Koa) model: 0.757 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.343 Mackay model : 0.536 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.8560 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.098 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): 0.439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1925 Log Koc: 3.285 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 = 0.956 (BCF = 9.028) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 1.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.929E+008 hours (3.72E+007 days) Half-Life from Model Lake : 9.741E+009 hours (4.059E+008 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 1.73e-005 1.98 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0957 8.1e+003 0 Persistence Time: 1.5e+003 hr
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