2-(Dimethylamino)-1-(6-methyl-5,5-dioxidodibenzo[c,f][1,2,5]thiadiazepin-11(6H)-yl)ethanone
CN1c2ccccc2N(c3ccccc3S1(=O)=O)C(=O)CN(C)C
InChI=1S/C17H19N3O3S/c1-18(2)12-17(21)20-14-9-5-4-8-13(14)19(3)24(22,23)16-11-7-6-10-15(16)20/h4-11H,12H2,1-3H3
HHTWCWCZKQRKRJ-UHFFFAOYSA-N
CSID:111176, http://www.chemspider.com/Chemical-Structure.111176.html (accessed 03:23, Sep 22, 2023)
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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.64 (Adapted Stein & Brown method) Melting Pt (deg C): 210.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-010 (Modified Grain method) Subcooled liquid VP: 3.75E-008 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): 58.59 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2041.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.149E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -10.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5880 Biowin2 (Non-Linear Model) : 0.1934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1268 (months ) Biowin4 (Primary Survey Model) : 3.2668 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1573 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7828 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): 5E-006 Pa (3.75E-008 mm Hg) Log Koa (Koawin est ): 11.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.6 Octanol/air (Koa) model: 0.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.828 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.4590 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.502 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4635 Log Koc: 3.666 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 = 0.149 (BCF = 1.41) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 1.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.636E+008 hours (3.598E+007 days) Half-Life from Model Lake : 9.421E+009 hours (3.925E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00044 3 1000 Water 41.9 1.44e+003 1000 Soil 58 2.88e+003 1000 Sediment 0.0919 1.3e+004 0 Persistence Time: 1.31e+003 hr
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