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- Double-bond stereo
Ethyl 2-[(E)-(9-anthrylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
O=C(OCC)c4c5c(sc4\N=C\c3c1ccccc1cc2ccccc23)CCCC5
InChI=1S/C26H23NO2S/c1-2-29-26(28)24-21-13-7-8-14-23(21)30-25(24)27-16-22-19-11-5-3-9-17(19)15-18-10-4-6-12-20(18)22/h3-6,9-12,15-16H,2,7-8,13-14H2,1H3/b27-16+
MUBCSVOYPRIETR-JVWAILMASA-N
CSID:7945482, http://www.chemspider.com/Chemical-Structure.7945482.html (accessed 11:05, 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) = 7.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.35 (Adapted Stein & Brown method) Melting Pt (deg C): 240.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-012 (Modified Grain method) Subcooled liquid VP: 7.89E-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): 5.58e-005 log Kow used: 7.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00094275 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Schiff Bases Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.559E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.66 (KowWin est) Log Kaw used: -6.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8342 Biowin2 (Non-Linear Model) : 0.9145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2758 (weeks-months) Biowin4 (Primary Survey Model) : 3.3430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1323 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3550 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): 1.05E-007 Pa (7.89E-010 mm Hg) Log Koa (Koawin est ): 14.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.5 Octanol/air (Koa) model: 66.7 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 = 109.4951 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.172 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.451E+007 Log Koc: 7.162 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.900 (BCF = 7942) log Kow used: 7.66 (estimated) Volatilization from Water: Henry LC: 4.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.89E+005 hours (1.204E+004 days) Half-Life from Model Lake : 3.153E+006 hours (1.314E+005 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0313 2.34 1000 Water 1.92 900 1000 Soil 29.6 1.8e+003 1000 Sediment 68.5 8.1e+003 0 Persistence Time: 3.17e+003 hr
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