1-(2-Chlorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-phenyl-1H-pyrazole-3-carboxamide
COc1ccc(cc1)c2c(c(nn2c3ccccc3Cl)C(=O)Nc4ccccc4)C#N
InChI=1S/C24H17ClN4O2/c1-31-18-13-11-16(12-14-18)23-19(15-26)22(24(30)27-17-7-3-2-4-8-17)28-29(23)21-10-6-5-9-20(21)25/h2-14H,1H3,(H,27,30)
FDHOKMCJHQRFPP-UHFFFAOYSA-N
CSID:163594, http://www.chemspider.com/Chemical-Structure.163594.html (accessed 14:37, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.19 (Adapted Stein & Brown method) Melting Pt (deg C): 284.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-015 (Modified Grain method) Subcooled liquid VP: 2.95E-012 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): 0.03917 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0061998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.734E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -17.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1381 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8721 (months ) Biowin4 (Primary Survey Model) : 3.2859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0569 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0580 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): 3.93E-010 Pa (2.95E-012 mm Hg) Log Koa (Koawin est ): 22.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E+003 Octanol/air (Koa) model: 9.84E+009 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 = 63.6465 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.017 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 : 2.261E+004 Log Koc: 4.354 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 = 3.311 (BCF = 2045) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 9.9E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225E+016 hours (5.103E+014 days) Half-Life from Model Lake : 1.336E+017 hours (5.567E+015 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 2.2e-007 4.03 1000 Water 5.29 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 3.79e+003 hr
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