Try beta.chemspider
- Double-bond stereo
Methyl 4-[(Z)-{6-[(2-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene}amino]benzoate
CN\1C(=O)CC(S/C1=N\c2ccc(cc2)C(=O)OC)C(=O)Nc3ccccc3F
InChI=1S/C20H18FN3O4S/c1-24-17(25)11-16(18(26)23-15-6-4-3-5-14(15)21)29-20(24)22-13-9-7-12(8-10-13)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,23,26)/b22-20-
XNPAVFLFDBBLRK-XDOYNYLZSA-N
CSID:2392468, http://www.chemspider.com/Chemical-Structure.2392468.html (accessed 07:14, Jun 5, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.68 (Adapted Stein & Brown method) Melting Pt (deg C): 262.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-013 (Modified Grain method) Subcooled liquid VP: 4.94E-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): 521.6 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 366.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.300E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -15.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3343 Biowin2 (Non-Linear Model) : 0.0187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9059 (months ) Biowin4 (Primary Survey Model) : 3.9016 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1893 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1310 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): 6.59E-009 Pa (4.94E-011 mm Hg) Log Koa (Koawin est ): 16.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 455 Octanol/air (Koa) model: 8.83E+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 = 69.1324 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.857 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.12E+004 Log Koc: 4.049 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.224E-004 L/mol-sec Kb Half-Life at pH 8: 30.401 years Kb Half-Life at pH 7: 304.013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.79 (estimated) Volatilization from Water: Henry LC: 4.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.848E+014 hours (1.187E+013 days) Half-Life from Model Lake : 3.107E+015 hours (1.295E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.5e-006 3.71 1000 Water 45.4 1.44e+003 1000 Soil 54.5 2.88e+003 1000 Sediment 0.0937 1.3e+004 0 Persistence Time: 1.24e+003 hr
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