2-Chloro-11-(4-methyl-1-piperazinyl)dibenzo[b,f][1,4]thiazepine
CN1CCN(CC1)C2=Nc3ccccc3Sc4c2cc(cc4)Cl
InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
KAAZGXDPUNNEFN-UHFFFAOYSA-N
CSID:15510, http://www.chemspider.com/Chemical-Structure.15510.html (accessed 15:00, Mar 29, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.79 (Adapted Stein & Brown method) Melting Pt (deg C): 187.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-008 (Modified Grain method) Subcooled liquid VP: 6.25E-007 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): 85.66 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 469.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.603E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -9.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2672 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0113 (months ) Biowin4 (Primary Survey Model) : 2.9630 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2639 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4153 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): 8.33E-005 Pa (6.25E-007 mm Hg) Log Koa (Koawin est ): 13.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.036 Octanol/air (Koa) model: 3.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.565 Mackay model : 0.742 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 298.0935 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.835 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.152E+005 Log Koc: 5.618 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 = 1.919 (BCF = 82.9) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 4.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.531E+008 hours (1.055E+007 days) Half-Life from Model Lake : 2.761E+009 hours (1.15E+008 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 5.8e-005 0.853 1000 Water 9.41 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.629 1.3e+004 0 Persistence Time: 2.8e+003 hr
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