Try beta.chemspider
Ethyl 4-[(2-chloro-6-fluorobenzoyl)amino]benzoate
CCOC(=O)c1ccc(cc1)NC(=O)c2c(cccc2Cl)F
InChI=1S/C16H13ClFNO3/c1-2-22-16(21)10-6-8-11(9-7-10)19-15(20)14-12(17)4-3-5-13(14)18/h3-9H,2H2,1H3,(H,19,20)
TUJGYWQPKIJAQY-UHFFFAOYSA-N
CSID:12920741, http://www.chemspider.com/Chemical-Structure.12920741.html (accessed 00:59, Jun 6, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.49 (Adapted Stein & Brown method) Melting Pt (deg C): 191.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.38E-009 (Modified Grain method) Subcooled liquid VP: 3.59E-007 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): 2.078 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.300E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -9.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0137 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9606 (months ) Biowin4 (Primary Survey Model) : 3.6661 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3562 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6838 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): 4.79E-005 Pa (3.59E-007 mm Hg) Log Koa (Koawin est ): 13.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0627 Octanol/air (Koa) model: 12.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.694 Mackay model : 0.834 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2418 E-12 cm3/molecule-sec Half-Life = 1.477 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.724 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 857.7 Log Koc: 2.933 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.559E-002 L/mol-sec Kb Half-Life at pH 8: 144.305 days Kb Half-Life at pH 7: 3.951 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.585 (BCF = 384.7) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 9.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.162E+008 hours (4.84E+006 days) Half-Life from Model Lake : 1.267E+009 hours (5.281E+007 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000171 35.4 1000 Water 8.11 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.66 1.3e+004 0 Persistence Time: 3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight