Try beta.chemspider
- Double-bond stereo
(2Z)-N-(2-Methoxyphenyl)-3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide
CN\1C(=O)CC(S/C1=N\c2cccc(c2)C(F)(F)F)C(=O)Nc3ccccc3OC
InChI=1S/C20H18F3N3O3S/c1-26-17(27)11-16(18(28)25-14-8-3-4-9-15(14)29-2)30-19(26)24-13-7-5-6-12(10-13)20(21,22)23/h3-10,16H,11H2,1-2H3,(H,25,28)/b24-19-
NFRBCGMNNCSQIX-CLCOLTQESA-N
CSID:2392448, http://www.chemspider.com/Chemical-Structure.2392448.html (accessed 05:34, May 22, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.04 (Adapted Stein & Brown method) Melting Pt (deg C): 253.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-013 (Modified Grain method) Subcooled liquid VP: 1.6E-010 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): 52.3 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6043 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-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.756E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -13.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5711 Biowin2 (Non-Linear Model) : 0.2242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5530 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0101 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1248 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): 2.13E-008 Pa (1.6E-010 mm Hg) Log Koa (Koawin est ): 15.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 141 Octanol/air (Koa) model: 1.32E+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 = 61.7593 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.078 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 : 7.496E+004 Log Koc: 4.875 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 = 0.683 (BCF = 4.819) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 2.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.267E+012 hours (1.778E+011 days) Half-Life from Model Lake : 4.655E+013 hours (1.939E+012 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 4.16 1000 Water 29 4.32e+003 1000 Soil 70.9 8.64e+003 1000 Sediment 0.0949 3.89e+004 0 Persistence Time: 2.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight