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2-[(2,5-Difluorophenyl)amino]-2-oxoethyl 1-naphthoate
c1ccc2c(c1)cccc2C(=O)OCC(=O)Nc3cc(ccc3F)F
InChI=1S/C19H13F2NO3/c20-13-8-9-16(21)17(10-13)22-18(23)11-25-19(24)15-7-3-5-12-4-1-2-6-14(12)15/h1-10H,11H2,(H,22,23)
UBOGHYQNMIDKBQ-UHFFFAOYSA-N
CSID:1903583, http://www.chemspider.com/Chemical-Structure.1903583.html (accessed 09:56, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.42 (Adapted Stein & Brown method) Melting Pt (deg C): 209.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-010 (Modified Grain method) Subcooled liquid VP: 4.02E-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): 5.787 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.438E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -9.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6506 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7170 (recalcitrant) Biowin4 (Primary Survey Model) : 3.8166 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3334 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4883 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): 5.36E-006 Pa (4.02E-008 mm Hg) Log Koa (Koawin est ): 13.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.56 Octanol/air (Koa) model: 8.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3531 E-12 cm3/molecule-sec Half-Life = 0.801 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.612 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.346E+004 Log Koc: 4.129 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 = 2.079 (BCF = 119.9) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 2.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.948E+008 hours (1.645E+007 days) Half-Life from Model Lake : 4.307E+009 hours (1.794E+008 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.000152 19.2 1000 Water 4.58 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.678 3.89e+004 0 Persistence Time: 7.72e+003 hr
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