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- Double-bond stereo
(6E)-6-(1,3-Benzothiazol-2(3H)-ylidene)-2-methoxy-2,4-cyclohexadien-1-one
COC1=CC=C/C(=C\2/Nc3ccccc3S2)/C1=O
InChI=1S/C14H11NO2S/c1-17-11-7-4-5-9(13(11)16)14-15-10-6-2-3-8-12(10)18-14/h2-8,15H,1H3/b14-9+
OLXFZPMDBHEECI-NTEUORMPSA-N
CSID:4511348, http://www.chemspider.com/Chemical-Structure.4511348.html (accessed 08:55, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.87 (Adapted Stein & Brown method) Melting Pt (deg C): 166.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-007 (Modified Grain method) Subcooled liquid VP: 7.49E-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): 96.21 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 919.02 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 : 1.03E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.114E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -6.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0508 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4645 (weeks-months) Biowin4 (Primary Survey Model) : 3.3362 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0400 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7727 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): 0.000999 Pa (7.49E-006 mm Hg) Log Koa (Koawin est ): 9.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.003 Octanol/air (Koa) model: 0.000328 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0979 Mackay model : 0.194 Octanol/air (Koa) model: 0.0256 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.0469 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.199 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.685000 E-17 cm3/molecule-sec Half-Life = 0.680 Days (at 7E11 mol/cm3) Half-Life = 16.323 Hrs Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 76.76 Log Koc: 1.885 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 = 1.419 (BCF = 26.24) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 1.03E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.118E+004 hours (3799 days) Half-Life from Model Lake : 9.949E+005 hours (4.145E+004 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.0472 2.09 1000 Water 17.4 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.231 8.1e+003 0 Persistence Time: 1.27e+003 hr
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