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4-Chloro-N-(4-fluorophenyl)-6-oxo-1-phenyl-1,6-dihydro-3-pyridazinecarboxamide
c1ccc(cc1)n2c(=O)cc(c(n2)C(=O)Nc3ccc(cc3)F)Cl
InChI=1S/C17H11ClFN3O2/c18-14-10-15(23)22(13-4-2-1-3-5-13)21-16(14)17(24)20-12-8-6-11(19)7-9-12/h1-10H,(H,20,24)
OKEYEGFUDUETQP-UHFFFAOYSA-N
CSID:1227092, http://www.chemspider.com/Chemical-Structure.1227092.html (accessed 03:43, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.79 (Adapted Stein & Brown method) Melting Pt (deg C): 231.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-011 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 10.13 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5375 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 : 9.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.189E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -8.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0008 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8272 (months ) Biowin4 (Primary Survey Model) : 3.4750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0853 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4607 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): 3.55E-007 Pa (2.66E-009 mm Hg) Log Koa (Koawin est ): 11.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46 Octanol/air (Koa) model: 0.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.912 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.9947 E-12 cm3/molecule-sec Half-Life = 0.465 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.582 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.296E+004 Log Koc: 4.361 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 = 1.846 (BCF = 70.21) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 9.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.155E+007 hours (4.812E+005 days) Half-Life from Model Lake : 1.26E+008 hours (5.249E+006 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 0.0983 11.1 1000 Water 11.4 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.61 1.3e+004 0 Persistence Time: 2.21e+003 hr
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