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- Double-bond stereo
2-(Ethylamino)-2-oxoethyl (2E)-3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]acrylate
CCNC(=O)COC(=O)/C=C/c1c(nn(c1Cl)c2ccc(cc2)F)C
InChI=1S/C17H17ClFN3O3/c1-3-20-15(23)10-25-16(24)9-8-14-11(2)21-22(17(14)18)13-6-4-12(19)5-7-13/h4-9H,3,10H2,1-2H3,(H,20,23)/b9-8+
YHOMOFKQQWIZSB-CMDGGOBGSA-N
CSID:1859287, http://www.chemspider.com/Chemical-Structure.1859287.html (accessed 14:18, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.66 (Adapted Stein & Brown method) Melting Pt (deg C): 216.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-010 (Modified Grain method) Subcooled liquid VP: 1.66E-008 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): 12.56 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90.417 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.748E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -14.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0200 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7884 (months ) Biowin4 (Primary Survey Model) : 3.5340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3038 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8903 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-006 Pa (1.66E-008 mm Hg) Log Koa (Koawin est ): 17.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36 Octanol/air (Koa) model: 2.14E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.0310 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.6910 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.816 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5637 Log Koc: 3.751 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.785E-002 L/mol-sec Kb Half-Life at pH 8: 288.060 days Kb Half-Life at pH 7: 7.887 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.642 (BCF = 43.83) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 3.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.636E+013 hours (1.515E+012 days) Half-Life from Model Lake : 3.966E+014 hours (1.653E+013 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 1.21e-008 3.3 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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