Try beta.chemspider
- Double-bond stereo
(2E)-N-(6-Chloro-1,3-benzothiazol-2-yl)-3-phenylacrylamide
c1ccc(cc1)/C=C/C(=O)Nc2nc3ccc(cc3s2)Cl
InChI=1S/C16H11ClN2OS/c17-12-7-8-13-14(10-12)21-16(18-13)19-15(20)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19,20)/b9-6+
GFEWBKCJFLEYIY-RMKNXTFCSA-N
CSID:692016, http://www.chemspider.com/Chemical-Structure.692016.html (accessed 16:56, Apr 25, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.02 (Adapted Stein & Brown method) Melting Pt (deg C): 215.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-010 (Modified Grain method) Subcooled liquid VP: 1.93E-008 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): 1.066 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6793 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.033E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -12.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7535 Biowin2 (Non-Linear Model) : 0.7337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2647 (weeks-months) Biowin4 (Primary Survey Model) : 3.4385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0134 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8264 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): 2.57E-006 Pa (1.93E-008 mm Hg) Log Koa (Koawin est ): 17.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 3.57E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5659 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 43.2259 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.969 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): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.728E+005 Log Koc: 5.238 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 = 2.884 (BCF = 765) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 7.5E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.385E+011 hours (5.771E+009 days) Half-Life from Model Lake : 1.511E+012 hours (6.296E+010 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 3.31e-006 5.1 1000 Water 9.57 900 1000 Soil 80.4 1.8e+003 1000 Sediment 10.1 8.1e+003 0 Persistence Time: 2.04e+003 hr
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