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Benzyl 5-(3,4-diethoxyphenyl)-2-ethyl-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OCc3ccccc3)c4ccc(c(c4)OCC)OCC
InChI=1S/C27H30N2O5S/c1-5-22-25(30)29-24(19-13-14-20(32-6-2)21(15-19)33-7-3)23(17(4)28-27(29)35-22)26(31)34-16-18-11-9-8-10-12-18/h8-15,22,24H,5-7,16H2,1-4H3
BFLYIYCHPJHDNP-UHFFFAOYSA-N
CSID:3609108, http://www.chemspider.com/Chemical-Structure.3609108.html (accessed 23:23, Jul 5, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.74 (Adapted Stein & Brown method) Melting Pt (deg C): 270.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-014 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.0151 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034642 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.414E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -16.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2883 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0979 (months ) Biowin4 (Primary Survey Model) : 3.7277 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2641 Biowin6 (MITI Non-Linear Model): 0.0311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0757 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): 2.21E-009 Pa (1.66E-011 mm Hg) Log Koa (Koawin est ): 21.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 1.04E+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 = 114.4507 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.121 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 9.9E+005 Log Koc: 5.996 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec Kb Half-Life at pH 8: 3.356 years Kb Half-Life at pH 7: 33.558 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.547 (BCF = 3526) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 1.91E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.817E+014 hours (2.841E+013 days) Half-Life from Model Lake : 7.437E+015 hours (3.099E+014 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 6.11e-007 1.4 1000 Water 3.97 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 35.3 1.3e+004 0 Persistence Time: 4.33e+003 hr
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