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N-(2-Isopropyl-6-methylphenyl)-3-methyl-1-phenyl-6-(2-thienyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
Cc1cccc(c1NC(=O)c2cc(nc3c2c(nn3c4ccccc4)C)c5cccs5)C(C)C
InChI=1S/C28H26N4OS/c1-17(2)21-13-8-10-18(3)26(21)30-28(33)22-16-23(24-14-9-15-34-24)29-27-25(22)19(4)31-32(27)20-11-6-5-7-12-20/h5-17H,1-4H3,(H,30,33)
RZURPHQPBJJMTF-UHFFFAOYSA-N
CSID:1914271, http://www.chemspider.com/Chemical-Structure.1914271.html (accessed 08:09, Jul 9, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.12 (Adapted Stein & Brown method) Melting Pt (deg C): 304.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-016 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 0.01617 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0072303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.619E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -17.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0277 Biowin2 (Non-Linear Model) : 0.9312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9113 (months ) Biowin4 (Primary Survey Model) : 3.1793 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3768 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6428 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): 2.65E-011 Pa (1.99E-013 mm Hg) Log Koa (Koawin est ): 23.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+005 Octanol/air (Koa) model: 7.66E+010 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 = 85.2788 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.505 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 : 2.633E+006 Log Koc: 6.420 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 = 3.681 (BCF = 4801) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 3.84E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.293E+016 hours (1.372E+015 days) Half-Life from Model Lake : 3.593E+017 hours (1.497E+016 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 1.17e-006 3.01 1000 Water 3.32 1.44e+003 1000 Soil 56.4 2.88e+003 1000 Sediment 40.3 1.3e+004 0 Persistence Time: 4.66e+003 hr
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