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Ethyl 4-({[1-(3,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbamoyl}amino)benzoate
CCOC(=O)c1ccc(cc1)NC(=O)Nc2c(nn(c2C)Cc3ccc(c(c3)Cl)Cl)C
InChI=1S/C22H22Cl2N4O3/c1-4-31-21(29)16-6-8-17(9-7-16)25-22(30)26-20-13(2)27-28(14(20)3)12-15-5-10-18(23)19(24)11-15/h5-11H,4,12H2,1-3H3,(H2,25,26,30)
SOUUIYLAQMKZQR-UHFFFAOYSA-N
CSID:1087425, http://www.chemspider.com/Chemical-Structure.1087425.html (accessed 07:26, Jun 13, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.95 (Adapted Stein & Brown method) Melting Pt (deg C): 255.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-013 (Modified Grain method) Subcooled liquid VP: 1.2E-010 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): 0.004373 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.081E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -13.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4466 Biowin2 (Non-Linear Model) : 0.0879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7570 (months ) Biowin4 (Primary Survey Model) : 2.9433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1697 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2691 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): 1.6E-008 Pa (1.2E-010 mm Hg) Log Koa (Koawin est ): 19.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 188 Octanol/air (Koa) model: 1.96E+007 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 = 53.6527 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.392 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 : 3.221E+004 Log Koc: 4.508 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.183E-002 L/mol-sec Kb Half-Life at pH 8: 1.856 years Kb Half-Life at pH 7: 18.565 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.224 (BCF = 1.673e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 7.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.677E+012 hours (6.986E+010 days) Half-Life from Model Lake : 1.829E+013 hours (7.622E+011 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 2.3e-005 4.79 1000 Water 1.71 1.44e+003 1000 Soil 45.8 2.88e+003 1000 Sediment 52.5 1.3e+004 0 Persistence Time: 5.74e+003 hr
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