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5-[(2-Chlorobenzoyl)amino]-N-(2-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
COc1ccccc1NC(=O)c2cnn(c2NC(=O)c3ccccc3Cl)c4ccccc4
InChI=1S/C24H19ClN4O3/c1-32-21-14-8-7-13-20(21)27-24(31)18-15-26-29(16-9-3-2-4-10-16)22(18)28-23(30)17-11-5-6-12-19(17)25/h2-15H,1H3,(H,27,31)(H,28,30)
YDDKBXRHZVIVIM-UHFFFAOYSA-N
CSID:910735, http://www.chemspider.com/Chemical-Structure.910735.html (accessed 15:16, Jun 16, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.16 (Adapted Stein & Brown method) Melting Pt (deg C): 306.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-016 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 1.082 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.413E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -17.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0327 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8605 (months ) Biowin4 (Primary Survey Model) : 3.5305 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0473 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7213 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): 2.2E-011 Pa (1.65E-013 mm Hg) Log Koa (Koawin est ): 21.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+005 Octanol/air (Koa) model: 6.28E+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 = 24.6543 E-12 cm3/molecule-sec Half-Life = 0.434 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.206 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 : 1.325E+004 Log Koc: 4.122 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 = 2.148 (BCF = 140.5) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 4.79E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.584E+016 hours (1.077E+015 days) Half-Life from Model Lake : 2.819E+017 hours (1.175E+016 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 2.88e-006 10.4 1000 Water 8.88 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.87e+003 hr
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