Try beta.chemspider
- Double-bond stereo
Ethyl (5Z)-5-(3,4-dichlorobenzylidene)-2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate
Clc1ccc(cc1Cl)\C=C3/S/C(Nc2ccc(cc2)C)=C(\C3=O)C(=O)OCC
InChI=1S/C21H17Cl2NO3S/c1-3-27-21(26)18-19(25)17(11-13-6-9-15(22)16(23)10-13)28-20(18)24-14-7-4-12(2)5-8-14/h4-11,24H,3H2,1-2H3/b17-11-
DIVLXFWHENWOGG-BOPFTXTBSA-N
CSID:4822973, http://www.chemspider.com/Chemical-Structure.4822973.html (accessed 19:53, May 12, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.61 (Adapted Stein & Brown method) Melting Pt (deg C): 228.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-011 (Modified Grain method) Subcooled liquid VP: 3.83E-009 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): 0.02397 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.008E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -10.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1779 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7341 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9202 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1089 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6332 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): 5.11E-007 Pa (3.83E-009 mm Hg) Log Koa (Koawin est ): 15.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87 Octanol/air (Koa) model: 1.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.6668 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.356 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.915E+004 Log Koc: 4.282 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.711 (BCF = 5141) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 1.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.44E+008 hours (3.1E+007 days) Half-Life from Model Lake : 8.117E+009 hours (3.382E+008 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.000616 2.22 1000 Water 1.6 4.32e+003 1000 Soil 65 8.64e+003 1000 Sediment 33.4 3.89e+004 0 Persistence Time: 1.17e+004 hr
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