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10-(1-Azabicyclo[2.2.2]oct-3-yl)-N-methyl-10H-phenothiazine-2-sulfonamide
CNS(=O)(=O)c1ccc2c(c1)N(c3ccccc3S2)C4CN5CCC4CC5
InChI=1S/C20H23N3O2S2/c1-21-27(24,25)15-6-7-20-17(12-15)23(16-4-2-3-5-19(16)26-20)18-13-22-10-8-14(18)9-11-22/h2-7,12,14,18,21H,8-11,13H2,1H3
MXTCCKAJTFAXTC-UHFFFAOYSA-N
CSID:118387, http://www.chemspider.com/Chemical-Structure.118387.html (accessed 05:49, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.83 (Adapted Stein & Brown method) Melting Pt (deg C): 229.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-011 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 0.8842 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.105 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -11.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1459 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8022 (months ) Biowin4 (Primary Survey Model) : 2.6924 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4707 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5824 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): 4.23E-007 Pa (3.17E-009 mm Hg) Log Koa (Koawin est ): 15.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1 Octanol/air (Koa) model: 2.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.2999 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.871E+005 Log Koc: 5.272 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 = 2.391 (BCF = 245.9) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 2.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.004E+010 hours (1.668E+009 days) Half-Life from Model Lake : 4.368E+011 hours (1.82E+010 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 1.41 1000 Water 8.48 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.61 1.3e+004 0 Persistence Time: 2.93e+003 hr
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