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2-{3-[4-(1H-Indazol-5-ylamino)-2-quinazolinyl]phenoxy}-N-isopropylacetamide
CC(C)NC(=O)COC1=CC(=CC=C1)C1N=C(NC2=CC3C=NNC=3C=C2)C2=CC=CC=C2N=1
InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
GKHIVNAUVKXIIY-UHFFFAOYSA-N
CSID:10124479, http://www.chemspider.com/Chemical-Structure.10124479.html (accessed 11:27, May 4, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.49 (Adapted Stein & Brown method) Melting Pt (deg C): 324.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.57E-018 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.02036 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.629E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -20.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6404 Biowin2 (Non-Linear Model) : 0.4050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9519 (months ) Biowin4 (Primary Survey Model) : 3.3690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3718 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2758 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): 1.81E-012 Pa (1.36E-014 mm Hg) Log Koa (Koawin est ): 24.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+006 Octanol/air (Koa) model: 2.05E+012 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 = 255.4193 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 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 : 8.186E+005 Log Koc: 5.913 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 = 2.671 (BCF = 468.6) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 7.02E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.774E+019 hours (7.392E+017 days) Half-Life from Model Lake : 1.935E+020 hours (8.064E+018 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 5.5e-008 1.01 1000 Water 7.92 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.91 1.3e+004 0 Persistence Time: 3.04e+003 hr
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