Try beta.chemspider
- Double-bond stereo
(2E)-3-(3-Iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acrylamide
COc1ccc2c(c1)sc(n2)NC(=O)/C=C/c3cccc(c3)I
InChI=1S/C17H13IN2O2S/c1-22-13-6-7-14-15(10-13)23-17(19-14)20-16(21)8-5-11-3-2-4-12(18)9-11/h2-10H,1H3,(H,19,20,21)/b8-5+
LYSSLWUVDPRLPH-VMPITWQZSA-N
CSID:4795755, http://www.chemspider.com/Chemical-Structure.4795755.html (accessed 13:43, Apr 29, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.93 (Adapted Stein & Brown method) Melting Pt (deg C): 240.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-012 (Modified Grain method) Subcooled liquid VP: 8.09E-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): 0.05884 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.678E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -14.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1233 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0778 (months ) Biowin4 (Primary Survey Model) : 3.3738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5776 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4484 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): 1.08E-007 Pa (8.09E-010 mm Hg) Log Koa (Koawin est ): 19.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.8 Octanol/air (Koa) model: 7.85E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.2181 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 153.8781 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.834 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.23E+005 Log Koc: 5.090 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 = 3.348 (BCF = 2231) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 1.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.798E+012 hours (3.666E+011 days) Half-Life from Model Lake : 9.598E+013 hours (3.999E+012 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 8.64e-007 1.59 1000 Water 5.07 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 26.9 1.3e+004 0 Persistence Time: 3.87e+003 hr
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