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- Double-bond stereo
Ethyl [(2Z)-2-[(2,2-dimethylpropanoyl)imino]-6-fluoro-1,3-benzothiazol-3(2H)-yl]acetate
CCOC(=O)Cn\1c2ccc(cc2s/c1=N\C(=O)C(C)(C)C)F
InChI=1S/C16H19FN2O3S/c1-5-22-13(20)9-19-11-7-6-10(17)8-12(11)23-15(19)18-14(21)16(2,3)4/h6-8H,5,9H2,1-4H3/b18-15-
VFQSBLIMWXTHLM-SDXDJHTJSA-N
CSID:3360899, http://www.chemspider.com/Chemical-Structure.3360899.html (accessed 10:49, May 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.89 (Adapted Stein & Brown method) Melting Pt (deg C): 176.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-008 (Modified Grain method) Subcooled liquid VP: 2.43E-006 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): 12.66 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.307E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -9.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2333 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9725 (months ) Biowin4 (Primary Survey Model) : 3.4485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2593 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1211 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): 0.000324 Pa (2.43E-006 mm Hg) Log Koa (Koawin est ): 12.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00926 Octanol/air (Koa) model: 0.733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.426 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3265 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9736 Log Koc: 3.988 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.788 (BCF = 61.37) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 1.39E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.748E+007 hours (3.229E+006 days) Half-Life from Model Lake : 8.453E+008 hours (3.522E+007 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 9.87e-005 7.07 1000 Water 9.84 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.43 1.3e+004 0 Persistence Time: 2.76e+003 hr
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