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3-(4-Methyl-1-piperazinyl)-5-(1,3-thiazol-2-yl)-5,6-dihydropyridazino[3,4-b][1,4]benzoxazepine
CN1CCN(CC1)c2cc3c(nn2)Oc4ccccc4CN3c5nccs5
InChI=1S/C19H20N6OS/c1-23-7-9-24(10-8-23)17-12-15-18(22-21-17)26-16-5-3-2-4-14(16)13-25(15)19-20-6-11-27-19/h2-6,11-12H,7-10,13H2,1H3
WTOAYLYMQKUGDN-UHFFFAOYSA-N
CSID:4918460, http://www.chemspider.com/Chemical-Structure.4918460.html (accessed 10:17, Apr 24, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.07 (Adapted Stein & Brown method) Melting Pt (deg C): 237.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-012 (Modified Grain method) Subcooled liquid VP: 1.14E-009 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): 1.631 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.768E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -15.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0825 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5359 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5119 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3979 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4454 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): 1.52E-007 Pa (1.14E-009 mm Hg) Log Koa (Koawin est ): 19.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.7 Octanol/air (Koa) model: 1.55E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 318.6871 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.165 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.568E+005 Log Koc: 5.195 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 = 2.268 (BCF = 185.5) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 2.75E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.153E+014 hours (1.73E+013 days) Half-Life from Model Lake : 4.53E+015 hours (1.888E+014 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 5.77e-009 0.805 1000 Water 4.22 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.21 3.89e+004 0 Persistence Time: 7.98e+003 hr
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