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2-Oxo-2-(2-propyn-1-ylamino)ethyl 2-chloro-6-fluorobenzoate
O=C(OCC(=O)NCC#C)c1c(F)cccc1Cl
InChI=1S/C12H9ClFNO3/c1-2-6-15-10(16)7-18-12(17)11-8(13)4-3-5-9(11)14/h1,3-5H,6-7H2,(H,15,16)
GYQBBMJSPYHGAP-UHFFFAOYSA-N
CSID:7297856, http://www.chemspider.com/Chemical-Structure.7297856.html (accessed 07:09, Jul 9, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.62 (Adapted Stein & Brown method) Melting Pt (deg C): 162.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-007 (Modified Grain method) Subcooled liquid VP: 8.98E-006 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): 478.1 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4585.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.568E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -9.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0111 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0757 (months ) Biowin4 (Primary Survey Model) : 3.7412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5273 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1965 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): 0.0012 Pa (8.98E-006 mm Hg) Log Koa (Koawin est ): 11.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00251 Octanol/air (Koa) model: 0.0274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.083 Mackay model : 0.167 Octanol/air (Koa) model: 0.687 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.0056 E-12 cm3/molecule-sec Half-Life = 0.594 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.128 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 850.1 Log Koc: 2.929 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.728 (BCF = 5.35) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 1.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.203E+007 hours (2.585E+006 days) Half-Life from Model Lake : 6.767E+008 hours (2.819E+007 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.000134 14.2 1000 Water 26.5 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.76e+003 hr
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