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4-Ethyl-N'-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
O=C(c1ccc(cc1)CC)NNc2ncnc3c2cnn3c4cc(ccc4)C
InChI=1S/C21H20N6O/c1-3-15-7-9-16(10-8-15)21(28)26-25-19-18-12-24-27(20(18)23-13-22-19)17-6-4-5-14(2)11-17/h4-13H,3H2,1-2H3,(H,26,28)(H,22,23,25)
XBIHNGCVLJTZIL-UHFFFAOYSA-N
CSID:6786881, http://www.chemspider.com/Chemical-Structure.6786881.html (accessed 21:52, Jun 15, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.09 (Adapted Stein & Brown method) Melting Pt (deg C): 261.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-013 (Modified Grain method) Subcooled liquid VP: 5.77E-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): 1.208 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1249.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.085E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -19.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6796 Biowin2 (Non-Linear Model) : 0.2450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2264 (months ) Biowin4 (Primary Survey Model) : 3.1733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7005 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6913 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): 7.69E-009 Pa (5.77E-011 mm Hg) Log Koa (Koawin est ): 23.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 390 Octanol/air (Koa) model: 8.34E+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 = 219.9970 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 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 : 5.656E+004 Log Koc: 4.752 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 = 2.522 (BCF = 332.7) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 1.09E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+018 hours (4.319E+016 days) Half-Life from Model Lake : 1.131E+019 hours (4.712E+017 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 1.38e-010 1.17 1000 Water 8.25 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.82 1.3e+004 0 Persistence Time: 2.97e+003 hr
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