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- Double-bond stereo
Ethyl (2E)-2-{[5-(diethylamino)-2-furyl]methylene}-5-(2-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCN(CC)c1ccc(o1)/C=c/2\c(=O)n3c(=NC(=C(C3c4ccccc4OC)C(=O)OCC)C)s2
InChI=1S/C26H29N3O5S/c1-6-28(7-2)21-14-13-17(34-21)15-20-24(30)29-23(18-11-9-10-12-19(18)32-5)22(25(31)33-8-3)16(4)27-26(29)35-20/h9-15,23H,6-8H2,1-5H3/b20-15+
MWKWNBVNGNDCMR-HMMYKYKNSA-N
CSID:4663994, http://www.chemspider.com/Chemical-Structure.4663994.html (accessed 12:00, Jun 14, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.33 (Adapted Stein & Brown method) Melting Pt (deg C): 268.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-014 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 0.01819 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.628E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -16.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8226 Biowin2 (Non-Linear Model) : 0.9409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8770 (months ) Biowin4 (Primary Survey Model) : 3.3562 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0145 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3897 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): 2.89E-009 Pa (2.17E-011 mm Hg) Log Koa (Koawin est ): 22.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+003 Octanol/air (Koa) model: 4.09E+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 = 289.5032 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.601 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec Half-Life = 0.121 Days (at 7E11 mol/cm3) Half-Life = 2.897 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 3.855E+005 Log Koc: 5.586 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.469 (BCF = 2942) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 3.77E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.457E+015 hours (1.441E+014 days) Half-Life from Model Lake : 3.772E+016 hours (1.572E+015 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 9.58e-008 0.679 1000 Water 4.43 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 31.8 1.3e+004 0 Persistence Time: 4.13e+003 hr
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