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2-{[1-(4-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}-N'-[(1-naphthyloxy)acetyl]acetohydrazide
Cc1ccc(cc1)n2c3c(cn2)c(ncn3)SCC(=O)NNC(=O)COc4cccc5c4cccc5
InChI=1S/C26H22N6O3S/c1-17-9-11-19(12-10-17)32-25-21(13-29-32)26(28-16-27-25)36-15-24(34)31-30-23(33)14-35-22-8-4-6-18-5-2-3-7-20(18)22/h2-13,16H,14-15H2,1H3,(H,30,33)(H,31,34)
VCNCLCDIWLLMHO-UHFFFAOYSA-N
CSID:2444925, http://www.chemspider.com/Chemical-Structure.2444925.html (accessed 01:59, May 18, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 806.45 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-020 (Modified Grain method) Subcooled liquid VP: 2.18E-016 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): 0.1444 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 253.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.66E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.926E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -21.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6968 Biowin2 (Non-Linear Model) : 0.2235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9644 (months ) Biowin4 (Primary Survey Model) : 3.1370 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7017 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5463 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): 2.91E-014 Pa (2.18E-016 mm Hg) Log Koa (Koawin est ): 24.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+008 Octanol/air (Koa) model: 7.6E+011 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 = 225.0254 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 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 : 5.966E+005 Log Koc: 5.776 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 = 1.639 (BCF = 43.59) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 8.66E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.51E+020 hours (6.29E+018 days) Half-Life from Model Lake : 1.647E+021 hours (6.862E+019 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 5.7e-007 1.14 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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