Try beta.chemspider
1-(3-Chlorophenyl)-6-(2,5-dichlorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Cc1c2c(cc(nc2n(n1)c3cccc(c3)Cl)c4cc(ccc4Cl)Cl)C(=O)O
InChI=1S/C20H12Cl3N3O2/c1-10-18-15(20(27)28)9-17(14-8-12(22)5-6-16(14)23)24-19(18)26(25-10)13-4-2-3-11(21)7-13/h2-9H,1H3,(H,27,28)
FKMGNPLENZSXEY-UHFFFAOYSA-N
CSID:1583456, http://www.chemspider.com/Chemical-Structure.1583456.html (accessed 01:44, Jul 6, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.52 (Adapted Stein & Brown method) Melting Pt (deg C): 258.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-013 (Modified Grain method) Subcooled liquid VP: 8.06E-011 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): 0.01186 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0039531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.085E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -16.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2258 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6362 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6667 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0724 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2404 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): 1.07E-008 Pa (8.06E-011 mm Hg) Log Koa (Koawin est ): 22.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 279 Octanol/air (Koa) model: 6.35E+009 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 = 16.4223 E-12 cm3/molecule-sec Half-Life = 0.651 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.816 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 : 1.008E+005 Log Koc: 5.004 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 = 1.750 (BCF = 56.23) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 1.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023E+015 hours (4.264E+013 days) Half-Life from Model Lake : 1.116E+016 hours (4.652E+014 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 2.38e-008 15.6 1000 Water 1.09 4.32e+003 1000 Soil 59.3 8.64e+003 1000 Sediment 39.6 3.89e+004 0 Persistence Time: 1.33e+004 hr
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