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3-Bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide
Cc1cc(cc(c1NC(=O)c2cc(nn2c3c(cccn3)Cl)Br)C(=O)NC)C#N
InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)
DVBUIBGJRQBEDP-UHFFFAOYSA-N
CSID:9753377, http://www.chemspider.com/Chemical-Structure.9753377.html (accessed 20:25, Apr 26, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.48 (Adapted Stein & Brown method) Melting Pt (deg C): 305.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-016 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 0.6741 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.645 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.239E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -21.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8567 Biowin2 (Non-Linear Model) : 0.8255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3299 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1038 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1416 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0848 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): 2.44E-011 Pa (1.83E-013 mm Hg) Log Koa (Koawin est ): 24.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+005 Octanol/air (Koa) model: 9.04E+011 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 = 16.0565 E-12 cm3/molecule-sec Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.994 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 : 997.8 Log Koc: 2.999 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 = 1.941 (BCF = 87.3) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 1.79E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.119E+019 hours (2.966E+018 days) Half-Life from Model Lake : 7.766E+020 hours (3.236E+019 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 3.71e-010 16 1000 Water 4.98 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.446 3.89e+004 0 Persistence Time: 7.47e+003 hr
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