N-[1-(3,4-Dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]isonicotinamide
Cc1c(c(n(n1)Cc2ccc(c(c2)Cl)Cl)C)NC(=O)c3ccncc3
InChI=1S/C18H16Cl2N4O/c1-11-17(22-18(25)14-5-7-21-8-6-14)12(2)24(23-11)10-13-3-4-15(19)16(20)9-13/h3-9H,10H2,1-2H3,(H,22,25)
KVXSIQZZOCVVBS-UHFFFAOYSA-N
CSID:1029929, http://www.chemspider.com/Chemical-Structure.1029929.html (accessed 12:36, Apr 18, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.41 (Adapted Stein & Brown method) Melting Pt (deg C): 229.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 1.092 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.315E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -13.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3690 Biowin2 (Non-Linear Model) : 0.0156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5386 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0253 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2140 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3142 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): 4.33E-007 Pa (3.25E-009 mm Hg) Log Koa (Koawin est ): 17.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92 Octanol/air (Koa) model: 7.91E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5384 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.330 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.088E+004 Log Koc: 4.037 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 = 2.546 (BCF = 351.6) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 1.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.001E+011 hours (3.751E+010 days) Half-Life from Model Lake : 9.82E+012 hours (4.092E+011 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 8.59e-007 6.66 1000 Water 3.84 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.92 3.89e+004 0 Persistence Time: 8.3e+003 hr
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