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5-Fluoro-1-methyl-6-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
CN1c2cc(c(cc2CS1(=O)=O)F)[N+](=O)[O-]
InChI=1S/C8H7FN2O4S/c1-10-7-3-8(11(12)13)6(9)2-5(7)4-16(10,14)15/h2-3H,4H2,1H3
NFKCDUFQGPPSDF-UHFFFAOYSA-N
CSID:509463, http://www.chemspider.com/Chemical-Structure.509463.html (accessed 21:47, Jun 15, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.75 (Adapted Stein & Brown method) Melting Pt (deg C): 148.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-006 (Modified Grain method) Subcooled liquid VP: 6.57E-005 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): 359.2 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2643.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.292E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -5.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4847 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0785 (months ) Biowin4 (Primary Survey Model) : 3.3976 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2294 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3443 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): 0.00876 Pa (6.57E-005 mm Hg) Log Koa (Koawin est ): 7.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000342 Octanol/air (Koa) model: 7.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0122 Mackay model : 0.0267 Octanol/air (Koa) model: 0.000597 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3735 E-12 cm3/molecule-sec Half-Life = 1.678 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 121.9 Log Koc: 2.086 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 = 0.607 (BCF = 4.046) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 4.03E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.28E+004 hours (949.9 days) Half-Life from Model Lake : 2.488E+005 hours (1.037E+004 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.284 40.3 1000 Water 31.7 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 0.093 1.3e+004 0 Persistence Time: 1.41e+003 hr
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