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- Double-bond stereo
(2Z)-2-[(2-Methoxy-1-naphthyl)methylene]-1-benzothiophen-3(2H)-one
COc1ccc2ccccc2c1/C=C\3/C(=O)c4ccccc4S3
InChI=1S/C20H14O2S/c1-22-17-11-10-13-6-2-3-7-14(13)16(17)12-19-20(21)15-8-4-5-9-18(15)23-19/h2-12H,1H3/b19-12-
HSEKQHJCVWDGHS-UNOMPAQXSA-N
CSID:4865944, http://www.chemspider.com/Chemical-Structure.4865944.html (accessed 01:09, Jul 6, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.62 (Adapted Stein & Brown method) Melting Pt (deg C): 199.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-009 (Modified Grain method) Subcooled liquid VP: 1.42E-007 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): 0.2936 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094135 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 : 4.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.939E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -8.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7347 Biowin2 (Non-Linear Model) : 0.5702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4150 (weeks-months) Biowin4 (Primary Survey Model) : 3.4433 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1667 Biowin6 (MITI Non-Linear Model): 0.0370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4852 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): 1.89E-005 Pa (1.42E-007 mm Hg) Log Koa (Koawin est ): 14.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.158 Octanol/air (Koa) model: 26.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.851 Mackay model : 0.927 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.4265 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.217 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.343E+004 Log Koc: 4.728 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 = 2.529 (BCF = 338.4) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 4.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.407E+007 hours (1.003E+006 days) Half-Life from Model Lake : 2.626E+008 hours (1.094E+007 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.0021 2.05 1000 Water 6.75 900 1000 Soil 65.3 1.8e+003 1000 Sediment 27.9 8.1e+003 0 Persistence Time: 2.45e+003 hr
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