Try beta.chemspider
6-[({2-[4-(3-Chloro-6-methoxy-1,8-naphthyridin-4-yl)-1-piperazinyl]ethyl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Clc2cnc1ncc(OC)cc1c2N3CCN(CC3)CCNCc4nc5NC(=O)COc5cc4
InChI=1S/C23H26ClN7O3/c1-33-16-10-17-21(18(24)13-27-22(17)26-12-16)31-8-6-30(7-9-31)5-4-25-11-15-2-3-19-23(28-15)29-20(32)14-34-19/h2-3,10,12-13,25H,4-9,11,14H2,1H3,(H,28,29,32)
OLWYZRVRWYRTEC-UHFFFAOYSA-N
CSID:9550042, http://www.chemspider.com/Chemical-Structure.9550042.html (accessed 04:15, May 6, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.89 (Adapted Stein & Brown method) Melting Pt (deg C): 298.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-016 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 154.7 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.531E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -22.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0727 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3169 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7242 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2502 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2207 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): 5.64E-011 Pa (4.23E-013 mm Hg) Log Koa (Koawin est ): 23.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.32E+004 Octanol/air (Koa) model: 1.8E+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 = 337.1552 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.841 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec Half-Life = 1.091 Days (at 7E11 mol/cm3) Half-Life = 26.194 Hrs 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 : 3.322E+005 Log Koc: 5.521 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 = 0.500 (BCF = 3.162) log Kow used: 0.90 (estimated) Volatilization from Water: Henry LC: 2.65E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.86E+021 hours (2.025E+020 days) Half-Life from Model Lake : 5.302E+022 hours (2.209E+021 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.03e-011 0.74 1000 Water 48.4 4.32e+003 1000 Soil 51.5 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.66e+003 hr
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