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2-Chloro-11-(1-piperazinyl)dibenzo[b,f][1,4]thiazepine
c1ccc2c(c1)N=C(c3cc(ccc3S2)Cl)N4CCNCC4
InChI=1S/C17H16ClN3S/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
NYXDYIWPZMXTPA-UHFFFAOYSA-N
CSID:4955868, http://www.chemspider.com/Chemical-Structure.4955868.html (accessed 02:13, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.94 (Adapted Stein & Brown method) Melting Pt (deg C): 189.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.77E-009 (Modified Grain method) Subcooled liquid VP: 4.66E-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): 157.5 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1399.2 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 : 1.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.417E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -10.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6330 Biowin2 (Non-Linear Model) : 0.0818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3215 (weeks-months) Biowin4 (Primary Survey Model) : 3.3145 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1044 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0836 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): 6.21E-005 Pa (4.66E-007 mm Hg) Log Koa (Koawin est ): 13.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0483 Octanol/air (Koa) model: 4.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.636 Mackay model : 0.794 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.8287 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.210 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): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.412E+005 Log Koc: 5.533 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 = 1.756 (BCF = 57.01) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.453E+008 hours (2.272E+007 days) Half-Life from Model Lake : 5.949E+009 hours (2.479E+008 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 5.02e-005 0.866 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.429 8.1e+003 0 Persistence Time: 1.81e+003 hr
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