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- Double-bond stereo
N-[(2Z)-6-Fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]-4-oxo-4H-chromene-2-carboxamide
COCCn\1c2ccc(cc2s/c1=N\C(=O)c3cc(=O)c4ccccc4o3)F
InChI=1S/C20H15FN2O4S/c1-26-9-8-23-14-7-6-12(21)10-18(14)28-20(23)22-19(25)17-11-15(24)13-4-2-3-5-16(13)27-17/h2-7,10-11H,8-9H2,1H3/b22-20-
KURPPJXDSIUJMU-XDOYNYLZSA-N
CSID:2730329, http://www.chemspider.com/Chemical-Structure.2730329.html (accessed 14:04, Jun 14, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.71 (Adapted Stein & Brown method) Melting Pt (deg C): 228.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-011 (Modified Grain method) Subcooled liquid VP: 3.59E-009 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): 12.25 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.971E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -14.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4607 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8225 (months ) Biowin4 (Primary Survey Model) : 3.3315 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0216 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4042 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): 4.79E-007 Pa (3.59E-009 mm Hg) Log Koa (Koawin est ): 17.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27 Octanol/air (Koa) model: 5.56E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.8681 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.298 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4513 Log Koc: 3.654 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 = 0.631 (BCF = 4.274) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 7.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.639E+013 hours (6.829E+011 days) Half-Life from Model Lake : 1.788E+014 hours (7.45E+012 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 1.4e-007 2.4 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.194 1.3e+004 0 Persistence Time: 2.59e+003 hr
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