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- Double-bond stereo
Ethyl 4-{2,5-dimethyl-3-[(Z)-(3-oxo[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)methyl]-1H-pyrrol-1-yl}benzoate
CCOC(=O)c1ccc(cc1)n2c(cc(c2C)/C=c\3/c(=O)n4c5ccccc5nc4s3)C
InChI=1S/C25H21N3O3S/c1-4-31-24(30)17-9-11-19(12-10-17)27-15(2)13-18(16(27)3)14-22-23(29)28-21-8-6-5-7-20(21)26-25(28)32-22/h5-14H,4H2,1-3H3/b22-14-
KZXWUELOUYCKOH-HMAPJEAMSA-N
CSID:1134781, http://www.chemspider.com/Chemical-Structure.1134781.html (accessed 00:14, Jun 11, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.90 (Adapted Stein & Brown method) Melting Pt (deg C): 283.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-015 (Modified Grain method) Subcooled liquid VP: 3.39E-012 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): 0.01552 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.05E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.771E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -15.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8199 Biowin2 (Non-Linear Model) : 0.8748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2096 (months ) Biowin4 (Primary Survey Model) : 3.2997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0507 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7216 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): 4.52E-010 Pa (3.39E-012 mm Hg) Log Koa (Koawin est ): 21.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64E+003 Octanol/air (Koa) model: 5.66E+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 = 432.3487 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.812 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.382E+005 Log Koc: 5.377 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.597E-002 L/mol-sec Kb Half-Life at pH 8: 222.988 days Kb Half-Life at pH 7: 6.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.829 (BCF = 6745) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 8.05E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.532E+014 hours (6.382E+012 days) Half-Life from Model Lake : 1.671E+015 hours (6.962E+013 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 1.17e-005 0.568 1000 Water 2.71 1.44e+003 1000 Soil 52.4 2.88e+003 1000 Sediment 44.9 1.3e+004 0 Persistence Time: 5.02e+003 hr
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