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3-Oxo-4-phenyl-3,4-dihydro-2H-1,4-benzothiazine-6,7-dicarbonitrile
c1ccc(cc1)N2c3cc(c(cc3SCC2=O)C#N)C#N
InChI=1S/C16H9N3OS/c17-8-11-6-14-15(7-12(11)9-18)21-10-16(20)19(14)13-4-2-1-3-5-13/h1-7H,10H2
IKIVCGJMXLHVNM-UHFFFAOYSA-N
CSID:1244877, http://www.chemspider.com/Chemical-Structure.1244877.html (accessed 02:09, Jul 4, 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) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.36 (Adapted Stein & Brown method) Melting Pt (deg C): 211.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-010 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 1122 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.145E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -11.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5611 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3584 (weeks-months) Biowin4 (Primary Survey Model) : 3.5073 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1926 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3016 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): 4.27E-006 Pa (3.2E-008 mm Hg) Log Koa (Koawin est ): 12.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.703 Octanol/air (Koa) model: 1.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.0567 E-12 cm3/molecule-sec Half-Life = 0.592 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.108 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5729 Log Koc: 3.758 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 = 0.500 (BCF = 3.162) log Kow used: 0.97 (estimated) Volatilization from Water: Henry LC: 2.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.482E+010 hours (1.451E+009 days) Half-Life from Model Lake : 3.799E+011 hours (1.583E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.47e-005 14.2 1000 Water 41 900 1000 Soil 58.9 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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