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N-(3-Acetamidophenyl)-4-chloro-1-methyl-1H-pyrazole-5-carboxamide
CC(=O)Nc1cccc(c1)NC(=O)c2c(cnn2C)Cl
InChI=1S/C13H13ClN4O2/c1-8(19)16-9-4-3-5-10(6-9)17-13(20)12-11(14)7-15-18(12)2/h3-7H,1-2H3,(H,16,19)(H,17,20)
KEKIYLGJJIRDMA-UHFFFAOYSA-N
CSID:4970823, http://www.chemspider.com/Chemical-Structure.4970823.html (accessed 00:49, Jul 6, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.36 (Adapted Stein & Brown method) Melting Pt (deg C): 223.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-011 (Modified Grain method) Subcooled liquid VP: 6.61E-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): 471.9 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 327.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.991E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -12.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8461 Biowin2 (Non-Linear Model) : 0.9019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2373 (months ) Biowin4 (Primary Survey Model) : 3.6709 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1426 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3382 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): 8.81E-007 Pa (6.61E-009 mm Hg) Log Koa (Koawin est ): 13.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4 Octanol/air (Koa) model: 12.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.3915 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.254 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.39 Log Koc: 1.905 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 = 0.614 (BCF = 4.113) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 2.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.174E+010 hours (1.739E+009 days) Half-Life from Model Lake : 4.553E+011 hours (1.897E+010 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 3.98e-005 2.51 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
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