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N-{6-[(2-{[2-Chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethyl)sulfanyl]-3-pyridazinyl}-4-methylbenzamide
Cc1ccc(cc1)C(=O)Nc2ccc(nn2)SCC(=O)Nc3cc(ccc3Cl)C(F)(F)F
InChI=1S/C21H16ClF3N4O2S/c1-12-2-4-13(5-3-12)20(31)27-17-8-9-19(29-28-17)32-11-18(30)26-16-10-14(21(23,24)25)6-7-15(16)22/h2-10H,11H2,1H3,(H,26,30)(H,27,28,31)
CAWOMGCTJGLGTC-UHFFFAOYSA-N
CSID:20946109, http://www.chemspider.com/Chemical-Structure.20946109.html (accessed 04:29, Jul 9, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.25 (Adapted Stein & Brown method) Melting Pt (deg C): 305.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-016 (Modified Grain method) Subcooled liquid VP: 1.86E-013 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): 0.1824 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.718E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -13.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2907 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2336 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0565 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2421 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9066 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): 2.48E-011 Pa (1.86E-013 mm Hg) Log Koa (Koawin est ): 17.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E+005 Octanol/air (Koa) model: 1.93E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6883 E-12 cm3/molecule-sec Half-Life = 0.915 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.981 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.056E+004 Log Koc: 4.906 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 = 2.651 (BCF = 447.3) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 6.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.845E+012 hours (7.686E+010 days) Half-Life from Model Lake : 2.012E+013 hours (8.385E+011 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.0108 22 1000 Water 3.87 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 4.08 3.89e+004 0 Persistence Time: 8.02e+003 hr
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