Try beta.chemspider
- Double-bond stereo
Methyl {(5E)-5-[3-bromo-4-(dimethylamino)benzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CN(C)c1ccc(cc1Br)/C=C/2\C(=O)N(C(=O)S2)CC(=O)OC
InChI=1S/C15H15BrN2O4S/c1-17(2)11-5-4-9(6-10(11)16)7-12-14(20)18(15(21)23-12)8-13(19)22-3/h4-7H,8H2,1-3H3/b12-7+
VECPXIQRCOYBJI-KPKJPENVSA-N
CSID:1624869, http://www.chemspider.com/Chemical-Structure.1624869.html (accessed 15:12, May 13, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.30 (Adapted Stein & Brown method) Melting Pt (deg C): 233.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 7.467 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 486.36 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 : 6.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.598E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -8.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4160 Biowin2 (Non-Linear Model) : 0.0771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0663 (months ) Biowin4 (Primary Survey Model) : 3.0592 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0315 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6395 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): 2.56E-007 Pa (1.92E-009 mm Hg) Log Koa (Koawin est ): 11.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 0.102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.891 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.9046 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.880 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 122.1 Log Koc: 2.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.660 (BCF = 45.71) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 6.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.695E+007 hours (7.064E+005 days) Half-Life from Model Lake : 1.85E+008 hours (7.707E+006 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.0366 1.55 1000 Water 14.6 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 0.433 1.3e+004 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight