- Double-bond stereo
Ethyl 4-{(Z)-[(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoate
CCOC(=O)c1ccc(cc1)/N=C\2/N(C(=O)/C(=C\C(=O)OC)/S2)Cc3ccc4c(c3)OCO4
InChI=1S/C23H20N2O7S/c1-3-30-22(28)15-5-7-16(8-6-15)24-23-25(21(27)19(33-23)11-20(26)29-2)12-14-4-9-17-18(10-14)32-13-31-17/h4-11H,3,12-13H2,1-2H3/b19-11+,24-23-
AGIJNPKUPKUXJZ-PTCVCPFRSA-N
CSID:4734609, http://www.chemspider.com/Chemical-Structure.4734609.html (accessed 08:47, Apr 19, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.57 (Adapted Stein & Brown method) Melting Pt (deg C): 255.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 13.95 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.661E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -16.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3883 Biowin2 (Non-Linear Model) : 0.5861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3728 (weeks-months) Biowin4 (Primary Survey Model) : 3.8157 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3124 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8056 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 18.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 9.66E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.3129 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.060 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.815000 E-17 cm3/molecule-sec Half-Life = 0.117 Days (at 7E11 mol/cm3) Half-Life = 2.802 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 : 496.6 Log Koc: 2.696 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.286E-003 L/mol-sec Kb Half-Life at pH 8: 3.014 years Kb Half-Life at pH 7: 30.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.023 (BCF = 10.56) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.173E+015 hours (4.889E+013 days) Half-Life from Model Lake : 1.28E+016 hours (5.334E+014 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 1.21e-007 0.643 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight