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3-Methyl-1-(2-methylphenyl)-4,6-diphenyl-1H-pyrazolo[3,4-b]pyridine
Cc1ccccc1n2c3c(c(n2)C)c(cc(n3)c4ccccc4)c5ccccc5
InChI=1S/C26H21N3/c1-18-11-9-10-16-24(18)29-26-25(19(2)28-29)22(20-12-5-3-6-13-20)17-23(27-26)21-14-7-4-8-15-21/h3-17H,1-2H3
UMBVCRWYRKZIBL-UHFFFAOYSA-N
CSID:1594007, http://www.chemspider.com/Chemical-Structure.1594007.html (accessed 15:36, Apr 24, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.83 (Adapted Stein & Brown method) Melting Pt (deg C): 245.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-012 (Modified Grain method) Subcooled liquid VP: 4.49E-010 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): 0.01012 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.983E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -12.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9343 Biowin2 (Non-Linear Model) : 0.9190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2637 (weeks-months) Biowin4 (Primary Survey Model) : 3.1787 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1987 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9025 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): 5.99E-008 Pa (4.49E-010 mm Hg) Log Koa (Koawin est ): 18.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.1 Octanol/air (Koa) model: 1.9E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1259 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.409 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 : 1.658E+007 Log Koc: 7.220 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 = 4.378 (BCF = 2.388e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 1.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.224E+010 hours (3.843E+009 days) Half-Life from Model Lake : 1.006E+012 hours (4.193E+010 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.000141 2.82 1000 Water 2.08 900 1000 Soil 42.6 1.8e+003 1000 Sediment 55.3 8.1e+003 0 Persistence Time: 3.85e+003 hr
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