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- Double-bond stereo
Methyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCn1c(c(cn1)/C=c/2\c(=O)n3c(=NC(=C(C3c4ccc(cc4)N(C)C)C(=O)OC)C)s2)C
InChI=1S/C24H27N5O3S/c1-7-28-15(3)17(13-25-28)12-19-22(30)29-21(16-8-10-18(11-9-16)27(4)5)20(23(31)32-6)14(2)26-24(29)33-19/h8-13,21H,7H2,1-6H3/b19-12+
ZAINIOHSZRPACM-XDHOZWIPSA-N
CSID:4907381, http://www.chemspider.com/Chemical-Structure.4907381.html (accessed 14:40, May 21, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.96 (Adapted Stein & Brown method) Melting Pt (deg C): 265.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-014 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 0.3452 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.388E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -17.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7596 Biowin2 (Non-Linear Model) : 0.8209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9267 (months ) Biowin4 (Primary Survey Model) : 3.2539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1570 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8960 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): 4.51E-009 Pa (3.38E-011 mm Hg) Log Koa (Koawin est ): 21.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 666 Octanol/air (Koa) model: 1.42E+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 = 273.2895 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.179 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 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 : 4.411E+004 Log Koc: 4.645 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.489 (BCF = 308.1) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 5.85E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.159E+016 hours (8.998E+014 days) Half-Life from Model Lake : 2.356E+017 hours (9.816E+015 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 1.3e-008 0.709 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
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