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1-[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-(4-isopropylphenyl)urea
Cc1c(c(n(n1)Cc2ccccc2Cl)C)NC(=O)Nc3ccc(cc3)C(C)C
InChI=1S/C22H25ClN4O/c1-14(2)17-9-11-19(12-10-17)24-22(28)25-21-15(3)26-27(16(21)4)13-18-7-5-6-8-20(18)23/h5-12,14H,13H2,1-4H3,(H2,24,25,28)
HKXXOYQRDJIJHL-UHFFFAOYSA-N
CSID:12923018, http://www.chemspider.com/Chemical-Structure.12923018.html (accessed 15:18, May 21, 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) = 6.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.09 (Adapted Stein & Brown method) Melting Pt (deg C): 231.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-011 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 0.009283 log Kow used: 6.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00055942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.889E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.48 (KowWin est) Log Kaw used: -11.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5402 Biowin2 (Non-Linear Model) : 0.0516 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8909 (months ) Biowin4 (Primary Survey Model) : 2.9041 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3785 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3210 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): 3.49E-007 Pa (2.62E-009 mm Hg) Log Koa (Koawin est ): 17.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.59 Octanol/air (Koa) model: 7.89E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.4850 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.137E+005 Log Koc: 5.056 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 = 4.293 (BCF = 1.962e+004) log Kow used: 6.48 (estimated) Volatilization from Water: Henry LC: 2.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.072E+009 hours (2.113E+008 days) Half-Life from Model Lake : 5.533E+010 hours (2.305E+009 days) Removal In Wastewater Treatment: Total removal: 93.41 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.63 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 0.000277 2.78 1000 Water 1.62 1.44e+003 1000 Soil 45 2.88e+003 1000 Sediment 53.3 1.3e+004 0 Persistence Time: 5.81e+003 hr
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