[5-(2-Chloro-7-ethoxy-3-quinolinyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](2-fluorophenyl)methanone
CCOc1ccc2cc(c(nc2c1)Cl)C3CC(=NN3C(=O)c4ccccc4F)c5ccccc5
InChI=1S/C27H21ClFN3O2/c1-2-34-19-13-12-18-14-21(26(28)30-23(18)15-19)25-16-24(17-8-4-3-5-9-17)31-32(25)27(33)20-10-6-7-11-22(20)29/h3-15,25H,2,16H2,1H3
IDFWXIGHOXEJIO-UHFFFAOYSA-N
CSID:2903216, http://www.chemspider.com/Chemical-Structure.2903216.html (accessed 00:21, Apr 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) = 7.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.16 (Adapted Stein & Brown method) Melting Pt (deg C): 262.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-013 (Modified Grain method) Subcooled liquid VP: 4.8E-011 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): 0.0006908 log Kow used: 7.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00074812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.24 (KowWin est) Log Kaw used: -11.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2105 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5022 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3124 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5511 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): 6.4E-009 Pa (4.8E-011 mm Hg) Log Koa (Koawin est ): 19.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 469 Octanol/air (Koa) model: 3.84E+006 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 = 62.2972 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.060 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 : 2.843E+007 Log Koc: 7.454 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 = 4.483 (BCF = 3.038e+004) log Kow used: 7.24 (estimated) Volatilization from Water: Henry LC: 2.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.686E+010 hours (1.953E+009 days) Half-Life from Model Lake : 5.112E+011 hours (2.13E+010 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.000791 4.12 1000 Water 0.636 4.32e+003 1000 Soil 52.6 8.64e+003 1000 Sediment 46.8 3.89e+004 0 Persistence Time: 1.46e+004 hr
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