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- Double-bond stereo
(2E)-2-(3-Methyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylethanone
CN\1c2ccccc2S/C1=C/C(=O)c3ccccc3
InChI=1S/C16H13NOS/c1-17-13-9-5-6-10-15(13)19-16(17)11-14(18)12-7-3-2-4-8-12/h2-11H,1H3/b16-11+
ZOSCLVRDFHFOHY-LFIBNONCSA-N
CSID:4526745, http://www.chemspider.com/Chemical-Structure.4526745.html (accessed 04:26, Apr 26, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.17 (Adapted Stein & Brown method) Melting Pt (deg C): 151.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-007 (Modified Grain method) Subcooled liquid VP: 1.29E-005 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): 5.497 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.275E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -5.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5499 Biowin2 (Non-Linear Model) : 0.1592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3531 (weeks-months) Biowin4 (Primary Survey Model) : 3.1567 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0302 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4244 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): 0.00172 Pa (1.29E-005 mm Hg) Log Koa (Koawin est ): 9.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00174 Octanol/air (Koa) model: 0.000434 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0593 Mackay model : 0.122 Octanol/air (Koa) model: 0.0335 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.9170 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.439 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1866 Log Koc: 3.271 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 = 1.649 (BCF = 44.55) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.91E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5014 hours (208.9 days) Half-Life from Model Lake : 5.483E+004 hours (2285 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.253 8.4 1000 Water 15.4 900 1000 Soil 79.2 1.8e+003 1000 Sediment 5.05 8.1e+003 0 Persistence Time: 1.22e+003 hr
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