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- Double-bond stereo
Ethyl (2Z)-2-(4-chlorobenzylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCOC(=O)C1=C(N=c2n(c(=O)/c(=C/c3ccc(cc3)Cl)/s2)C1c4ccc(cc4)N(C)C)C
InChI=1S/C25H24ClN3O3S/c1-5-32-24(31)21-15(2)27-25-29(22(21)17-8-12-19(13-9-17)28(3)4)23(30)20(33-25)14-16-6-10-18(26)11-7-16/h6-14,22H,5H2,1-4H3/b20-14-
ORVGKKKWWGGEGH-ZHZULCJRSA-N
CSID:4659363, http://www.chemspider.com/Chemical-Structure.4659363.html (accessed 13:23, Jun 3, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.32 (Adapted Stein & Brown method) Melting Pt (deg C): 265.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-014 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 0.01465 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.550E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -15.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5147 Biowin2 (Non-Linear Model) : 0.2136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7586 (months ) Biowin4 (Primary Survey Model) : 3.1334 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2169 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1332 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): 4.68E-009 Pa (3.51E-011 mm Hg) Log Koa (Koawin est ): 21.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 641 Octanol/air (Koa) model: 9.53E+008 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 = 273.4963 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.158 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 : 4.245E+005 Log Koc: 5.628 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 = 3.632 (BCF = 4282) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 2.69E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.778E+014 hours (1.991E+013 days) Half-Life from Model Lake : 5.213E+015 hours (2.172E+014 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 3.74e-007 0.709 1000 Water 3.54 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 38.6 1.3e+004 0 Persistence Time: 4.54e+003 hr
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