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7-Methyl-5-phenylquinolino[4,3-b][1,5]benzothiazepin-6(5H)-one
CC1=Nc2ccccc2Sc3c1c(=O)n(c4c3cccc4)c5ccccc5
InChI=1S/C23H16N2OS/c1-15-21-22(27-20-14-8-6-12-18(20)24-15)17-11-5-7-13-19(17)25(23(21)26)16-9-3-2-4-10-16/h2-14H,1H3
FEMGMWMNSZERCZ-UHFFFAOYSA-N
CSID:1050834, http://www.chemspider.com/Chemical-Structure.1050834.html (accessed 05:44, Jul 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.18 (Adapted Stein & Brown method) Melting Pt (deg C): 234.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-012 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 1.309 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.507E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -9.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9104 Biowin2 (Non-Linear Model) : 0.9061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3527 (weeks-months) Biowin4 (Primary Survey Model) : 3.5265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1501 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8338 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): 2.29E-007 Pa (1.72E-009 mm Hg) Log Koa (Koawin est ): 13.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.1 Octanol/air (Koa) model: 23.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.5471 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.677 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.877E+005 Log Koc: 5.896 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 = 2.513 (BCF = 325.6) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 3.8E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.958E+008 hours (1.232E+007 days) Half-Life from Model Lake : 3.226E+009 hours (1.344E+008 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0131 0.823 1000 Water 12.9 900 1000 Soil 82.5 1.8e+003 1000 Sediment 4.53 8.1e+003 0 Persistence Time: 1.51e+003 hr
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