Try beta.chemspider
- Double-bond stereo
Ethyl {4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy}acetate
CCOc1cc(ccc1OCC(=O)OCC)/C=C\2/C(=O)N(C(=O)S2)c3ccccc3
InChI=1S/C22H21NO6S/c1-3-27-18-12-15(10-11-17(18)29-14-20(24)28-4-2)13-19-21(25)23(22(26)30-19)16-8-6-5-7-9-16/h5-13H,3-4,14H2,1-2H3/b19-13-
JZZXNVKUPNKOSH-UYRXBGFRSA-N
CSID:1126428, http://www.chemspider.com/Chemical-Structure.1126428.html (accessed 01:47, Jul 9, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.19 (Adapted Stein & Brown method) Melting Pt (deg C): 270.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-014 (Modified Grain method) Subcooled liquid VP: 1.82E-011 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): 6.589 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.141E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -8.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1101 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3005 (weeks-months) Biowin4 (Primary Survey Model) : 3.6191 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3956 Biowin6 (MITI Non-Linear Model): 0.0827 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6640 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): 2.43E-009 Pa (1.82E-011 mm Hg) Log Koa (Koawin est ): 11.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 0.0893 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.877 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.9208 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.836 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1381 Log Koc: 3.140 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.551 (BCF = 35.53) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 5.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.166E+007 hours (9.023E+005 days) Half-Life from Model Lake : 2.362E+008 hours (9.843E+006 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 0.108 2.87 1000 Water 18.8 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.358 8.1e+003 0 Persistence Time: 1.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight