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5-[(2-Chlorobenzoyl)amino]-N-(2-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxamide
c1ccc(cc1)n2c(c(cn2)C(=O)Nc3ccccc3Cl)NC(=O)c4ccccc4Cl
InChI=1S/C23H16Cl2N4O2/c24-18-11-5-4-10-16(18)22(30)28-21-17(14-26-29(21)15-8-2-1-3-9-15)23(31)27-20-13-7-6-12-19(20)25/h1-14H,(H,27,31)(H,28,30)
DEJQHQIPLCKVCK-UHFFFAOYSA-N
CSID:900288, http://www.chemspider.com/Chemical-Structure.900288.html (accessed 09:01, Aug 1, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.20 (Adapted Stein & Brown method) Melting Pt (deg C): 303.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-016 (Modified Grain method) Subcooled liquid VP: 2.24E-013 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): 0.3351 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0046128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.030E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -16.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7162 Biowin2 (Non-Linear Model) : 0.4380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7022 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2499 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2221 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): 2.99E-011 Pa (2.24E-013 mm Hg) Log Koa (Koawin est ): 20.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+005 Octanol/air (Koa) model: 1.82E+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 = 16.2008 E-12 cm3/molecule-sec Half-Life = 0.660 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.923 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 : 3.015E+004 Log Koc: 4.479 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 = 2.582 (BCF = 381.7) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 6E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.073E+015 hours (8.638E+013 days) Half-Life from Model Lake : 2.261E+016 hours (9.423E+014 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 9.04e-006 15.8 1000 Water 3.81 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 3.2 3.89e+004 0 Persistence Time: 8.34e+003 hr
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