Try beta.chemspider
N-(2,4-Difluorophenyl)-2-[3-(2,4-dimethylphenyl)-6-oxo-1(6H)-pyridazinyl]acetamide
Cc1ccc(c(c1)C)c2ccc(=O)n(n2)CC(=O)Nc3ccc(cc3F)F
InChI=1S/C20H17F2N3O2/c1-12-3-5-15(13(2)9-12)17-7-8-20(27)25(24-17)11-19(26)23-18-6-4-14(21)10-16(18)22/h3-10H,11H2,1-2H3,(H,23,26)
HKCCTMRAUJZGFL-UHFFFAOYSA-N
CSID:5979717, http://www.chemspider.com/Chemical-Structure.5979717.html (accessed 22:24, Jun 3, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.51 (Adapted Stein & Brown method) Melting Pt (deg C): 238.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-012 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 10.19 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.475E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -9.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7288 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3651 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4101 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0313 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1690 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): 1.4E-007 Pa (1.05E-009 mm Hg) Log Koa (Koawin est ): 12.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.4 Octanol/air (Koa) model: 1.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.9664 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.733 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.344E+004 Log Koc: 4.921 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 = 1.704 (BCF = 50.58) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 6.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.758E+008 hours (7.326E+006 days) Half-Life from Model Lake : 1.918E+009 hours (7.992E+007 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.0125 5.28 1000 Water 6.75 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 0.259 3.89e+004 0 Persistence Time: 5.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight