Try beta.chemspider
2-Benzylidene-4-(3-methylbenzyl)-3-oxo-N-(2-thienylmethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
Cc1cccc(c1)CN2c3cc(ccc3SC(=Cc4ccccc4)C2=O)C(=O)NCc5cccs5
InChI=1S/C29H24N2O2S2/c1-20-7-5-10-22(15-20)19-31-25-17-23(28(32)30-18-24-11-6-14-34-24)12-13-26(25)35-27(29(31)33)16-21-8-3-2-4-9-21/h2-17H,18-19H2,1H3,(H,30,32)
WIRSXKRKMXDATB-UHFFFAOYSA-N
CSID:2554536, http://www.chemspider.com/Chemical-Structure.2554536.html (accessed 07:34, Apr 23, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 733.61 (Adapted Stein & Brown method) Melting Pt (deg C): 321.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-018 (Modified Grain method) Subcooled liquid VP: 2.08E-014 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): 0.00614 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.994E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -13.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.615 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1142 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9404 (months ) Biowin4 (Primary Survey Model) : 3.4784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4526 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9729 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): 2.77E-012 Pa (2.08E-014 mm Hg) Log Koa (Koawin est ): 19.615 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+006 Octanol/air (Koa) model: 1.01E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.8667 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.461 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.568E+006 Log Koc: 6.660 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 = 3.888 (BCF = 7723) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 5.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.412E+012 hours (1.005E+011 days) Half-Life from Model Lake : 2.631E+013 hours (1.096E+012 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.0227 2.39 1000 Water 3.01 1.44e+003 1000 Soil 40.9 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 3.96e+003 hr
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