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- Double-bond stereo
Methyl 2-({(E)-2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]vinyl}amino)-4,5-dimethoxybenzoate
Cc1ccc(cc1C)c2csc(n2)/C(=C/Nc3cc(c(cc3C(=O)OC)OC)OC)/C#N
InChI=1S/C24H23N3O4S/c1-14-6-7-16(8-15(14)2)20-13-32-23(27-20)17(11-25)12-26-19-10-22(30-4)21(29-3)9-18(19)24(28)31-5/h6-10,12-13,26H,1-5H3/b17-12+
CEDUAPSZEWHYOZ-SFQUDFHCSA-N
CSID:1282897, http://www.chemspider.com/Chemical-Structure.1282897.html (accessed 09:15, Aug 8, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.39 (Adapted Stein & Brown method) Melting Pt (deg C): 260.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-013 (Modified Grain method) Subcooled liquid VP: 6.01E-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): 0.02082 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.489E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -16.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1541 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8627 (months ) Biowin4 (Primary Survey Model) : 3.2717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1626 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5422 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): 8.01E-009 Pa (6.01E-011 mm Hg) Log Koa (Koawin est ): 21.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 374 Octanol/air (Koa) model: 1.31E+009 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 = 154.3615 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.832 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) 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 : 3.962E+004 Log Koc: 4.598 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec Kb Half-Life at pH 8: 107.024 days Kb Half-Life at pH 7: 2.930 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.441 (BCF = 2760) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 1.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.128E+015 hours (4.702E+013 days) Half-Life from Model Lake : 1.231E+016 hours (5.13E+014 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 9.75e-008 1.65 1000 Water 4.56 1.44e+003 1000 Soil 64.6 2.88e+003 1000 Sediment 30.9 1.3e+004 0 Persistence Time: 4.07e+003 hr
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