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4-(Difluoromethyl)-6-(3,4-dimethylphenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine
Cc1ccc(cc1C)c2cc(c3c(nn(c3n2)c4ccccc4)C)C(F)F
InChI=1S/C22H19F2N3/c1-13-9-10-16(11-14(13)2)19-12-18(21(23)24)20-15(3)26-27(22(20)25-19)17-7-5-4-6-8-17/h4-12,21H,1-3H3
RKGSCONCNICBBQ-UHFFFAOYSA-N
CSID:12542798, http://www.chemspider.com/Chemical-Structure.12542798.html (accessed 03:56, Jul 4, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.07 (Adapted Stein & Brown method) Melting Pt (deg C): 207.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-010 (Modified Grain method) Subcooled liquid VP: 4.89E-008 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): 0.06524 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.112E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -10.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8666 Biowin2 (Non-Linear Model) : 0.7988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1935 (months ) Biowin4 (Primary Survey Model) : 3.1227 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1457 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8868 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): 6.52E-006 Pa (4.89E-008 mm Hg) Log Koa (Koawin est ): 16.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.46 Octanol/air (Koa) model: 4.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.3601 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.750 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.511E+006 Log Koc: 6.545 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 = 3.715 (BCF = 5184) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 7.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.444E+009 hours (6.016E+007 days) Half-Life from Model Lake : 1.575E+010 hours (6.563E+008 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 5.75e-005 3.5 1000 Water 3.18 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 41.3 1.3e+004 0 Persistence Time: 4.74e+003 hr
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