5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentyl-1H-pyrazole-3-carboxamide
CCCCCNC(=O)C1=NN(C(=C1C)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl
InChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29)
JDBOTXIRNSWBCG-UHFFFAOYSA-N
CSID:8044099, http://www.chemspider.com/Chemical-Structure.8044099.html (accessed 09:34, Dec 9, 2023)
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) = 7.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.60 (Adapted Stein & Brown method) Melting Pt (deg C): 261.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-013 (Modified Grain method) Subcooled liquid VP: 5.27E-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): 0.0002716 log Kow used: 7.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.926E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.89 (KowWin est) Log Kaw used: -13.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3589 Biowin2 (Non-Linear Model) : 0.0130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7524 (months ) Biowin4 (Primary Survey Model) : 3.1073 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1868 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2717 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): 7.03E-009 Pa (5.27E-011 mm Hg) Log Koa (Koawin est ): 21.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 427 Octanol/air (Koa) model: 3.59E+008 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 = 52.1667 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.460 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 : 5.427E+005 Log Koc: 5.735 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 = 3.597 (BCF = 3952) log Kow used: 7.89 (estimated) Volatilization from Water: Henry LC: 1.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.562E+011 hours (3.984E+010 days) Half-Life from Model Lake : 1.043E+013 hours (4.347E+011 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 8.65e-005 4.92 1000 Water 1.17 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 56.6 1.3e+004 0 Persistence Time: 6.23e+003 hr
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