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- Double-bond stereo
(2E)-2-(1,3-Benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CCN\1C(=O)CC(S/C1=N/c2ccc3c(c2)OCO3)C(=O)Nc4ccc(cc4)F
InChI=1S/C20H18FN3O4S/c1-2-24-18(25)10-17(19(26)22-13-5-3-12(21)4-6-13)29-20(24)23-14-7-8-15-16(9-14)28-11-27-15/h3-9,17H,2,10-11H2,1H3,(H,22,26)/b23-20+
JLXARJZNFFGUJA-BSYVCWPDSA-N
CSID:2269791, http://www.chemspider.com/Chemical-Structure.2269791.html (accessed 08:24, Jun 16, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.90 (Adapted Stein & Brown method) Melting Pt (deg C): 264.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.1E-014 (Modified Grain method) Subcooled liquid VP: 3.83E-011 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): 105.6 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 754.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.711E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -14.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5346 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7484 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6532 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0971 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6706 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): 5.11E-009 Pa (3.83E-011 mm Hg) Log Koa (Koawin est ): 16.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 587 Octanol/air (Koa) model: 3.47E+003 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 = 290.7463 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.487 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 489.2 Log Koc: 2.689 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 = 0.532 (BCF = 3.405) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 6.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.729E+013 hours (7.206E+011 days) Half-Life from Model Lake : 1.887E+014 hours (7.861E+012 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.81e-005 0.757 1000 Water 34.7 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 0.0966 3.89e+004 0 Persistence Time: 2.2e+003 hr
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