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6-Chloro-3-(4-methyl-1-piperazinyl)-4H-thiochromen-4-one
Clc2ccc1S/C=C(\C(=O)c1c2)N3CCN(C)CC3
InChI=1S/C14H15ClN2OS/c1-16-4-6-17(7-5-16)12-9-19-13-3-2-10(15)8-11(13)14(12)18/h2-3,8-9H,4-7H2,1H3
LMZFAIXEYIKVRR-UHFFFAOYSA-N
CSID:5870410, http://www.chemspider.com/Chemical-Structure.5870410.html (accessed 18:08, Aug 5, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.61 (Adapted Stein & Brown method) Melting Pt (deg C): 165.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-007 (Modified Grain method) Subcooled liquid VP: 8.5E-006 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): 4863 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.409E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -10.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0921 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8424 (months ) Biowin4 (Primary Survey Model) : 2.7236 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1117 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5739 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): 0.00113 Pa (8.5E-006 mm Hg) Log Koa (Koawin est ): 11.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00265 Octanol/air (Koa) model: 0.156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0873 Mackay model : 0.175 Octanol/air (Koa) model: 0.926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.5939 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.465830 E-17 cm3/molecule-sec Half-Life = 2.460 Days (at 7E11 mol/cm3) Half-Life = 59.043 Hrs Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1895 Log Koc: 3.278 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 = 0.599 (BCF = 3.97) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 1.89E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.319E+008 hours (2.216E+007 days) Half-Life from Model Lake : 5.802E+009 hours (2.418E+008 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 1.78e-005 0.999 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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