Try beta.chemspider
N-{1-[1-(2,4-Dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-yl}-1-naphthamide
Cc1ccc(c(c1)C)n2c3c(cn2)c(ncn3)n4c(cc(n4)C)NC(=O)c5cccc6c5cccc6
InChI=1S/C28H23N7O/c1-17-11-12-24(18(2)13-17)34-26-23(15-31-34)27(30-16-29-26)35-25(14-19(3)33-35)32-28(36)22-10-6-8-20-7-4-5-9-21(20)22/h4-16H,1-3H3,(H,32,36)
NGIIRFFCJMREBY-UHFFFAOYSA-N
CSID:20760485, http://www.chemspider.com/Chemical-Structure.20760485.html (accessed 15:01, May 11, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.62 (Adapted Stein & Brown method) Melting Pt (deg C): 325.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-018 (Modified Grain method) Subcooled liquid VP: 1.35E-014 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): 0.01744 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.969E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -23.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.967 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8963 Biowin2 (Non-Linear Model) : 0.6697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8739 (months ) Biowin4 (Primary Survey Model) : 3.1644 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3388 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0877 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): 1.8E-012 Pa (1.35E-014 mm Hg) Log Koa (Koawin est ): 27.967 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E+006 Octanol/air (Koa) model: 2.28E+015 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 = 282.6390 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.247 Min 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 : 1.126E+005 Log Koc: 5.052 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 = 2.611 (BCF = 408.5) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 5.26E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.422E+022 hours (1.009E+021 days) Half-Life from Model Lake : 2.642E+023 hours (1.101E+022 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 4.2e-011 0.908 1000 Water 8.06 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.98 1.3e+004 0 Persistence Time: 3.01e+003 hr
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